Molecule SMILES: CC1C2CCC2NC1=O
Rotational constants A, B, C (GHz): 2.61534, 1.60741, 1.17593
Dipole moment mu (Debye): 3.6426
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1099.4423
Zero-point vibrational energy (Hartree): 0.173252
Internal energy at 0 K (Hartree): -403.194585
Internal energy at 298.15 K (Hartree): -403.186468
Enthalpy at 298.15 K (Hartree): -403.185523
Free energy at 298.15 K (Hartree): -403.227211
Heat capacity at 298.15 K (cal/mol K): 31.741
Atomization energy at 0 K (kcal/mol): -1955.1536366421
Atomization energy at 298.15 K (kcal/mol): -1967.8355935321
Atomization enthalpy at 298.15 K (kcal/mol): -1979.096870046
Atomization free energy at 298.15 K (kcal/mol): -1819.3782592941