Molecule SMILES: C1OC1C1CC2CC1O2
Rotational constants A, B, C (GHz): 4.12687, 1.12554, 1.05659
Dipole moment mu (Debye): 2.5828
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1184.6376
Zero-point vibrational energy (Hartree): 0.160846
Internal energy at 0 K (Hartree): -422.978942
Internal energy at 298.15 K (Hartree): -422.971582
Enthalpy at 298.15 K (Hartree): -422.970637
Free energy at 298.15 K (Hartree): -423.011212
Heat capacity at 298.15 K (cal/mol K): 28.956
Atomization energy at 0 K (kcal/mol): -1832.1066518501
Atomization energy at 298.15 K (kcal/mol): -1844.3750803091
Atomization enthalpy at 298.15 K (kcal/mol): -1855.043360818
Atomization free energy at 298.15 K (kcal/mol): -1702.8454454311