Molecule SMILES: OC12CCC1C2C1CO1
Rotational constants A, B, C (GHz): 3.06562, 1.30365, 1.1407
Dipole moment mu (Debye): 1.6804
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1131.1792
Zero-point vibrational energy (Hartree): 0.158677
Internal energy at 0 K (Hartree): -422.96117
Internal energy at 298.15 K (Hartree): -422.952729
Enthalpy at 298.15 K (Hartree): -422.951785
Free energy at 298.15 K (Hartree): -422.99465
Heat capacity at 298.15 K (cal/mol K): 32.168
Atomization energy at 0 K (kcal/mol): -1820.9545619021
Atomization energy at 298.15 K (kcal/mol): -1832.544653132
Atomization enthalpy at 298.15 K (kcal/mol): -1843.21356115
Atomization free energy at 298.15 K (kcal/mol): -1692.4526413731