Molecule SMILES: CC1CCC(C1)C(N)=O
Rotational constants A, B, C (GHz): 3.41491, 0.97635, 0.8811
Dipole moment mu (Debye): 3.2864
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1418.7545
Zero-point vibrational energy (Hartree): 0.194998
Internal energy at 0 K (Hartree): -404.410858
Internal energy at 298.15 K (Hartree): -404.400863
Enthalpy at 298.15 K (Hartree): -404.399919
Free energy at 298.15 K (Hartree): -404.448016
Heat capacity at 298.15 K (cal/mol K): 36.282
Atomization energy at 0 K (kcal/mol): -2090.5242706851
Atomization energy at 298.15 K (kcal/mol): -2103.8048711611
Atomization enthalpy at 298.15 K (kcal/mol): -2116.252767194
Atomization free energy at 298.15 K (kcal/mol): -1944.2218023531