Molecule SMILES: CC1C2CNC1C(=O)O2
Rotational constants A, B, C (GHz): 2.94909, 1.51734, 1.46271
Dipole moment mu (Debye): 3.6425
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 986.2585
Zero-point vibrational energy (Hartree): 0.150765
Internal energy at 0 K (Hartree): -439.125381
Internal energy at 298.15 K (Hartree): -439.118083
Enthalpy at 298.15 K (Hartree): -439.117138
Free energy at 298.15 K (Hartree): -439.156894
Heat capacity at 298.15 K (cal/mol K): 28.973
Atomization energy at 0 K (kcal/mol): -1775.3942709571
Atomization energy at 298.15 K (kcal/mol): -1786.8124247211
Atomization enthalpy at 298.15 K (kcal/mol): -1796.8877092251
Atomization free energy at 298.15 K (kcal/mol): -1652.0354141921