Molecule SMILES: CC1C2CCC12NC=O
Rotational constants A, B, C (GHz): 2.72391, 1.33595, 1.07956
Dipole moment mu (Debye): 3.4221
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1187.7791
Zero-point vibrational energy (Hartree): 0.171161
Internal energy at 0 K (Hartree): -403.148536
Internal energy at 298.15 K (Hartree): -403.139631
Enthalpy at 298.15 K (Hartree): -403.138687
Free energy at 298.15 K (Hartree): -403.182343
Heat capacity at 298.15 K (cal/mol K): 33.54
Atomization energy at 0 K (kcal/mol): -1926.257474701
Atomization energy at 298.15 K (kcal/mol): -1938.4449544991
Atomization enthalpy at 298.15 K (kcal/mol): -1949.706858522
Atomization free energy at 298.15 K (kcal/mol): -1791.2231854821