Molecule SMILES: CC1C2C(=O)C3N1C23C
Rotational constants A, B, C (GHz): 2.33817, 1.82458, 1.28413
Dipole moment mu (Debye): 2.6912
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1041.045
Zero-point vibrational energy (Hartree): 0.1468
Internal energy at 0 K (Hartree): -401.911782
Internal energy at 298.15 K (Hartree): -401.903611
Enthalpy at 298.15 K (Hartree): -401.902667
Free energy at 298.15 K (Hartree): -401.944216
Heat capacity at 298.15 K (cal/mol K): 31.349
Atomization energy at 0 K (kcal/mol): -1778.0348288291
Atomization energy at 298.15 K (kcal/mol): -1788.905794745
Atomization enthalpy at 298.15 K (kcal/mol): -1798.981706758
Atomization free energy at 298.15 K (kcal/mol): -1655.509931525