Molecule SMILES: CCC1CC1C(N)=O
Rotational constants A, B, C (GHz): 3.87597, 1.22583, 1.11494
Dipole moment mu (Debye): 3.316
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1152.9753
Zero-point vibrational energy (Hartree): 0.165071
Internal energy at 0 K (Hartree): -365.096042
Internal energy at 298.15 K (Hartree): -365.086954
Enthalpy at 298.15 K (Hartree): -365.08601
Free energy at 298.15 K (Hartree): -365.129966
Heat capacity at 298.15 K (cal/mol K): 33.068
Atomization energy at 0 K (kcal/mol): -1797.1650682031
Atomization energy at 298.15 K (kcal/mol): -1808.3485336011
Atomization enthalpy at 298.15 K (kcal/mol): -1819.018069128
Atomization free energy at 298.15 K (kcal/mol): -1671.3313159421