Molecule SMILES: CC1C2CC2C1NC=O
Rotational constants A, B, C (GHz): 2.98569, 1.19627, 1.02362
Dipole moment mu (Debye): 3.6703
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1229.1804
Zero-point vibrational energy (Hartree): 0.171279
Internal energy at 0 K (Hartree): -403.148962
Internal energy at 298.15 K (Hartree): -403.140022
Enthalpy at 298.15 K (Hartree): -403.139078
Free energy at 298.15 K (Hartree): -403.183504
Heat capacity at 298.15 K (cal/mol K): 33.313
Atomization energy at 0 K (kcal/mol): -1926.524793535
Atomization energy at 298.15 K (kcal/mol): -1938.6903105181
Atomization enthalpy at 298.15 K (kcal/mol): -1949.952214541
Atomization free energy at 298.15 K (kcal/mol): -1791.9517234311