Molecule SMILES: OC(C1CO1)C1CC1O
Rotational constants A, B, C (GHz): 3.78065, 1.02094, 0.93425
Dipole moment mu (Debye): 3.1476
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1288.6307
Zero-point vibrational energy (Hartree): 0.158609
Internal energy at 0 K (Hartree): -460.112212
Internal energy at 298.15 K (Hartree): -460.103532
Enthalpy at 298.15 K (Hartree): -460.102588
Free energy at 298.15 K (Hartree): -460.145907
Heat capacity at 298.15 K (cal/mol K): 33.248
Atomization energy at 0 K (kcal/mol): -1779.0589235171
Atomization energy at 298.15 K (kcal/mol): -1790.498412587
Atomization enthalpy at 298.15 K (kcal/mol): -1801.1673206051
Atomization free energy at 298.15 K (kcal/mol): -1650.435893751