Molecule SMILES: OC1C2CC2C1C1CO1
Rotational constants A, B, C (GHz): 2.95272, 1.2796, 1.04177
Dipole moment mu (Debye): 1.7836
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1181.7314
Zero-point vibrational energy (Hartree): 0.159155
Internal energy at 0 K (Hartree): -422.962403
Internal energy at 298.15 K (Hartree): -422.954081
Enthalpy at 298.15 K (Hartree): -422.953137
Free energy at 298.15 K (Hartree): -422.995805
Heat capacity at 298.15 K (cal/mol K): 31.677
Atomization energy at 0 K (kcal/mol): -1821.7282804991
Atomization energy at 298.15 K (kcal/mol): -1833.3930453
Atomization enthalpy at 298.15 K (kcal/mol): -1844.061953318
Atomization free energy at 298.15 K (kcal/mol): -1693.1774142681