Molecule SMILES: CC1=CC2C3CC2C13O
Rotational constants A, B, C (GHz): 2.96139, 1.78297, 1.29541
Dipole moment mu (Debye): 1.3313
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1011.7851
Zero-point vibrational energy (Hartree): 0.159212
Internal energy at 0 K (Hartree): -385.840374
Internal energy at 298.15 K (Hartree): -385.832567
Enthalpy at 298.15 K (Hartree): -385.831622
Free energy at 298.15 K (Hartree): -385.87212
Heat capacity at 298.15 K (cal/mol K): 31.585
Atomization energy at 0 K (kcal/mol): -1881.8298375011
Atomization energy at 298.15 K (kcal/mol): -1893.8183969461
Atomization enthalpy at 298.15 K (kcal/mol): -1904.486677455
Atomization free energy at 298.15 K (kcal/mol): -1752.4958400381