Molecule SMILES: O=C1CC=CCC2CC12
Rotational constants A, B, C (GHz): 2.26531, 1.89741, 1.27893
Dipole moment mu (Debye): 2.6953
Isotropic polarizability alpha (Bohr^3): 80.0
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1035.4885
Zero-point vibrational energy (Hartree): 0.16097
Internal energy at 0 K (Hartree): -385.904056
Internal energy at 298.15 K (Hartree): -385.896337
Enthalpy at 298.15 K (Hartree): -385.895393
Free energy at 298.15 K (Hartree): -385.936184
Heat capacity at 298.15 K (cal/mol K): 30.581
Atomization energy at 0 K (kcal/mol): -1921.7908656391
Atomization energy at 298.15 K (kcal/mol): -1933.834645876
Atomization enthalpy at 298.15 K (kcal/mol): -1944.503553894
Atomization free energy at 298.15 K (kcal/mol): -1792.6965766141