Molecule SMILES: OC12CC1C1OC1C2
Rotational constants A, B, C (GHz): 4.23019, 1.99423, 1.68772
Dipole moment mu (Debye): 1.1059
Isotropic polarizability alpha (Bohr^3): 62.91
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 786.0617
Zero-point vibrational energy (Hartree): 0.131187
Internal energy at 0 K (Hartree): -383.710213
Internal energy at 298.15 K (Hartree): -383.70372
Enthalpy at 298.15 K (Hartree): -383.702776
Free energy at 298.15 K (Hartree): -383.740362
Heat capacity at 298.15 K (cal/mol K): 26.494
Atomization energy at 0 K (kcal/mol): -1567.6674566511
Atomization energy at 298.15 K (kcal/mol): -1577.813649672
Atomization enthalpy at 298.15 K (kcal/mol): -1586.704197184
Atomization free energy at 298.15 K (kcal/mol): -1459.5733838201