Molecule SMILES: CC1(C)CC2(CN12)C=O
Rotational constants A, B, C (GHz): 3.08348, 1.24012, 1.07578
Dipole moment mu (Debye): 2.9664
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1198.6939
Zero-point vibrational energy (Hartree): 0.168873
Internal energy at 0 K (Hartree): -403.12577
Internal energy at 298.15 K (Hartree): -403.116682
Enthalpy at 298.15 K (Hartree): -403.115737
Free energy at 298.15 K (Hartree): -403.159188
Heat capacity at 298.15 K (cal/mol K): 34.727
Atomization energy at 0 K (kcal/mol): -1911.9716048071
Atomization energy at 298.15 K (kcal/mol): -1924.0442504581
Atomization enthalpy at 298.15 K (kcal/mol): -1935.305526972
Atomization free energy at 298.15 K (kcal/mol): -1776.6932145871