Molecule SMILES: OC1C=C2CC3CC1C23
Rotational constants A, B, C (GHz): 3.30479, 1.6418, 1.40609
Dipole moment mu (Debye): 0.576
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 970.1181
Zero-point vibrational energy (Hartree): 0.161133
Internal energy at 0 K (Hartree): -385.833021
Internal energy at 298.15 K (Hartree): -385.825967
Enthalpy at 298.15 K (Hartree): -385.825023
Free energy at 298.15 K (Hartree): -385.864035
Heat capacity at 298.15 K (cal/mol K): 29.517
Atomization energy at 0 K (kcal/mol): -1877.215763824
Atomization energy at 298.15 K (kcal/mol): -1889.676837546
Atomization enthalpy at 298.15 K (kcal/mol): -1900.345745564
Atomization free energy at 298.15 K (kcal/mol): -1747.422429773