Molecule SMILES: CC1CC2C1CC21CO1
Rotational constants A, B, C (GHz): 4.03666, 1.11114, 1.01282
Dipole moment mu (Debye): 1.8826
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1255.9815
Zero-point vibrational energy (Hartree): 0.182325
Internal energy at 0 K (Hartree): -387.046545
Internal energy at 298.15 K (Hartree): -387.038221
Enthalpy at 298.15 K (Hartree): -387.037277
Free energy at 298.15 K (Hartree): -387.079676
Heat capacity at 298.15 K (cal/mol K): 32.725
Atomization energy at 0 K (kcal/mol): -2010.861375626
Atomization energy at 298.15 K (kcal/mol): -2024.3026184061
Atomization enthalpy at 298.15 K (kcal/mol): -2036.157518434
Atomization free energy at 298.15 K (kcal/mol): -1869.0255163561