Molecule SMILES: O=C1C2C3CC1C=CC23
Rotational constants A, B, C (GHz): 2.60649, 1.95271, 1.78074
Dipole moment mu (Debye): 3.2094
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 868.0155
Zero-point vibrational energy (Hartree): 0.139676
Internal energy at 0 K (Hartree): -384.723798
Internal energy at 298.15 K (Hartree): -384.717568
Enthalpy at 298.15 K (Hartree): -384.716624
Free energy at 298.15 K (Hartree): -384.754091
Heat capacity at 298.15 K (cal/mol K): 26.488
Atomization energy at 0 K (kcal/mol): -1809.019968231
Atomization energy at 298.15 K (kcal/mol): -1820.2210038811
Atomization enthalpy at 298.15 K (kcal/mol): -1829.703919889
Atomization free energy at 298.15 K (kcal/mol): -1692.1451619631