Molecule SMILES: OC1CC2CC2C1O
Rotational constants A, B, C (GHz): 2.87863, 2.24018, 1.72635
Dipole moment mu (Debye): 2.6939
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 828.523
Zero-point vibrational energy (Hartree): 0.155187
Internal energy at 0 K (Hartree): -384.934442
Internal energy at 298.15 K (Hartree): -384.926981
Enthalpy at 298.15 K (Hartree): -384.926037
Free energy at 298.15 K (Hartree): -384.965707
Heat capacity at 298.15 K (cal/mol K): 29.434
Atomization energy at 0 K (kcal/mol): -1708.030552298
Atomization energy at 298.15 K (kcal/mol): -1719.3464220951
Atomization enthalpy at 298.15 K (kcal/mol): -1729.422961617
Atomization free energy at 298.15 K (kcal/mol): -1587.265817739