Molecule SMILES: CC1=CCC2CC2C1O
Rotational constants A, B, C (GHz): 2.38851, 1.67017, 1.11532
Dipole moment mu (Debye): 1.5333
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1146.9552
Zero-point vibrational energy (Hartree): 0.18369
Internal energy at 0 K (Hartree): -387.098446
Internal energy at 298.15 K (Hartree): -387.089846
Enthalpy at 298.15 K (Hartree): -387.088902
Free energy at 298.15 K (Hartree): -387.131286
Heat capacity at 298.15 K (cal/mol K): 34.03
Atomization energy at 0 K (kcal/mol): -2043.4297202351
Atomization energy at 298.15 K (kcal/mol): -2056.6977705311
Atomization enthalpy at 298.15 K (kcal/mol): -2068.552670559
Atomization free energy at 298.15 K (kcal/mol): -1901.4112558461