Molecule SMILES: CC1(CC1)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.03984, 1.65462, 1.25959
Dipole moment mu (Debye): 2.9155
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1110.65
Zero-point vibrational energy (Hartree): 0.169331
Internal energy at 0 K (Hartree): -403.120135
Internal energy at 298.15 K (Hartree): -403.110918
Enthalpy at 298.15 K (Hartree): -403.109974
Free energy at 298.15 K (Hartree): -403.154043
Heat capacity at 298.15 K (cal/mol K): 34.857
Atomization energy at 0 K (kcal/mol): -1908.4355915921
Atomization energy at 298.15 K (kcal/mol): -1920.4272885821
Atomization enthalpy at 298.15 K (kcal/mol): -1931.689192605
Atomization free energy at 298.15 K (kcal/mol): -1773.4646807821