Molecule SMILES: O=CC12CCC1C=CC2
Rotational constants A, B, C (GHz): 2.40611, 1.68009, 1.2614
Dipole moment mu (Debye): 2.6984
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1055.3088
Zero-point vibrational energy (Hartree): 0.160038
Internal energy at 0 K (Hartree): -385.90413
Internal energy at 298.15 K (Hartree): -385.896237
Enthalpy at 298.15 K (Hartree): -385.895293
Free energy at 298.15 K (Hartree): -385.936966
Heat capacity at 298.15 K (cal/mol K): 30.374
Atomization energy at 0 K (kcal/mol): -1921.8373013051
Atomization energy at 298.15 K (kcal/mol): -1933.7718949761
Atomization enthalpy at 298.15 K (kcal/mol): -1944.440802994
Atomization free energy at 298.15 K (kcal/mol): -1793.1872886521