Molecule SMILES: CC1=CC2C3CC1C23O
Rotational constants A, B, C (GHz): 2.97454, 1.42558, 1.38607
Dipole moment mu (Debye): 1.0507
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1050.6679
Zero-point vibrational energy (Hartree): 0.159795
Internal energy at 0 K (Hartree): -385.865412
Internal energy at 298.15 K (Hartree): -385.857636
Enthalpy at 298.15 K (Hartree): -385.856692
Free energy at 298.15 K (Hartree): -385.897118
Heat capacity at 298.15 K (cal/mol K): 31.61
Atomization energy at 0 K (kcal/mol): -1897.5414078431
Atomization energy at 298.15 K (kcal/mol): -1909.5494200671
Atomization enthalpy at 298.15 K (kcal/mol): -1920.218328085
Atomization free energy at 298.15 K (kcal/mol): -1768.1823100201