Molecule SMILES: CC1C=CC2CC12CO
Rotational constants A, B, C (GHz): 2.4621, 1.53531, 1.15677
Dipole moment mu (Debye): 1.4729
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1140.6832
Zero-point vibrational energy (Hartree): 0.182713
Internal energy at 0 K (Hartree): -387.085283
Internal energy at 298.15 K (Hartree): -387.076408
Enthalpy at 298.15 K (Hartree): -387.075464
Free energy at 298.15 K (Hartree): -387.118519
Heat capacity at 298.15 K (cal/mol K): 34.534
Atomization energy at 0 K (kcal/mol): -2035.1698192681
Atomization energy at 298.15 K (kcal/mol): -2048.2653045891
Atomization enthalpy at 298.15 K (kcal/mol): -2060.120204617
Atomization free energy at 298.15 K (kcal/mol): -1893.3998484431