Molecule SMILES: OC1C2C3C1C2C31CC1
Rotational constants A, B, C (GHz): 5.22474, 1.08421, 1.07335
Dipole moment mu (Debye): 1.4481
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1180.4816
Zero-point vibrational energy (Hartree): 0.159456
Internal energy at 0 K (Hartree): -385.788199
Internal energy at 298.15 K (Hartree): -385.780758
Enthalpy at 298.15 K (Hartree): -385.779814
Free energy at 298.15 K (Hartree): -385.819754
Heat capacity at 298.15 K (cal/mol K): 30.524
Atomization energy at 0 K (kcal/mol): -1849.0895554261
Atomization energy at 298.15 K (kcal/mol): -1861.307783165
Atomization enthalpy at 298.15 K (kcal/mol): -1871.976691183
Atomization free energy at 298.15 K (kcal/mol): -1719.6357037441