Molecule SMILES: C1OC1C12CCC1O2
Rotational constants A, B, C (GHz): 4.67922, 1.56377, 1.41091
Dipole moment mu (Debye): 0.4156
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 907.9151
Zero-point vibrational energy (Hartree): 0.13003
Internal energy at 0 K (Hartree): -383.675003
Internal energy at 298.15 K (Hartree): -383.668012
Enthalpy at 298.15 K (Hartree): -383.667068
Free energy at 298.15 K (Hartree): -383.70651
Heat capacity at 298.15 K (cal/mol K): 26.329
Atomization energy at 0 K (kcal/mol): -1545.5728647611
Atomization energy at 298.15 K (kcal/mol): -1555.4065583001
Atomization enthalpy at 298.15 K (kcal/mol): -1564.297105812
Atomization free energy at 298.15 K (kcal/mol): -1438.3309491521