Molecule SMILES: OCC1C2CCC1O2
Rotational constants A, B, C (GHz): 3.85567, 1.59064, 1.53621
Dipole moment mu (Debye): 2.8257
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 907.9301
Zero-point vibrational energy (Hartree): 0.155505
Internal energy at 0 K (Hartree): -384.90904
Internal energy at 298.15 K (Hartree): -384.901873
Enthalpy at 298.15 K (Hartree): -384.900929
Free energy at 298.15 K (Hartree): -384.940701
Heat capacity at 298.15 K (cal/mol K): 27.693
Atomization energy at 0 K (kcal/mol): -1692.0905686801
Atomization energy at 298.15 K (kcal/mol): -1703.590926123
Atomization enthalpy at 298.15 K (kcal/mol): -1713.667465645
Atomization free energy at 298.15 K (kcal/mol): -1571.5743276851