Molecule SMILES: OC12C3CC1CC=C2C3
Rotational constants A, B, C (GHz): 2.31736, 1.9404, 1.8172
Dipole moment mu (Debye): 1.1303
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 914.4573
Zero-point vibrational energy (Hartree): 0.160606
Internal energy at 0 K (Hartree): -385.838805
Internal energy at 298.15 K (Hartree): -385.831562
Enthalpy at 298.15 K (Hartree): -385.830618
Free energy at 298.15 K (Hartree): -385.869825
Heat capacity at 298.15 K (cal/mol K): 30.195
Atomization energy at 0 K (kcal/mol): -1880.84527588
Atomization energy at 298.15 K (kcal/mol): -1893.1877504011
Atomization enthalpy at 298.15 K (kcal/mol): -1903.856658419
Atomization free energy at 298.15 K (kcal/mol): -1751.0557068831