Molecule SMILES: CC1=CC2CC2C11CO1
Rotational constants A, B, C (GHz): 2.46783, 1.79916, 1.22745
Dipole moment mu (Debye): 1.7287
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1059.8824
Zero-point vibrational energy (Hartree): 0.159442
Internal energy at 0 K (Hartree): -385.8743
Internal energy at 298.15 K (Hartree): -385.866386
Enthalpy at 298.15 K (Hartree): -385.865442
Free energy at 298.15 K (Hartree): -385.906384
Heat capacity at 298.15 K (cal/mol K): 31.406
Atomization energy at 0 K (kcal/mol): -1903.1187078351
Atomization energy at 298.15 K (kcal/mol): -1915.0401238171
Atomization enthalpy at 298.15 K (kcal/mol): -1925.709031835
Atomization free energy at 298.15 K (kcal/mol): -1773.9968084141