Molecule SMILES: C1CNc2c1oc(=O)[nH]2
Rotational constants A, B, C (GHz): 4.71259, 1.27857, 1.02486
Dipole moment mu (Debye): 5.3992
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.1881
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1093.3236
Zero-point vibrational energy (Hartree): 0.11597
Internal energy at 0 K (Hartree): -453.981773
Internal energy at 298.15 K (Hartree): -453.974727
Enthalpy at 298.15 K (Hartree): -453.973783
Free energy at 298.15 K (Hartree): -454.013284
Heat capacity at 298.15 K (cal/mol K): 26.994
Atomization energy at 0 K (kcal/mol): -1537.017407055
Atomization energy at 298.15 K (kcal/mol): -1545.927407346
Atomization enthalpy at 298.15 K (kcal/mol): -1554.224331344
Atomization free energy at 298.15 K (kcal/mol): -1433.4056310111