Molecule SMILES: CC1CCC1(C=O)C#N
Rotational constants A, B, C (GHz): 1.96362, 1.46576, 1.30017
Dipole moment mu (Debye): 3.1163
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1116.5455
Zero-point vibrational energy (Hartree): 0.146245
Internal energy at 0 K (Hartree): -401.966033
Internal energy at 298.15 K (Hartree): -401.956844
Enthalpy at 298.15 K (Hartree): -401.9559
Free energy at 298.15 K (Hartree): -402.000159
Heat capacity at 298.15 K (cal/mol K): 33.241
Atomization energy at 0 K (kcal/mol): -1812.077819588
Atomization energy at 298.15 K (kcal/mol): -1822.3099813421
Atomization enthalpy at 298.15 K (kcal/mol): -1832.385893355
Atomization free energy at 298.15 K (kcal/mol): -1690.6146675121