Molecule SMILES: CC1OCC(=O)CC1O
Rotational constants A, B, C (GHz): 2.85975, 1.33856, 1.07863
Dipole moment mu (Debye): 2.9202
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1156.9958
Zero-point vibrational energy (Hartree): 0.158612
Internal energy at 0 K (Hartree): -460.187038
Internal energy at 298.15 K (Hartree): -460.178284
Enthalpy at 298.15 K (Hartree): -460.17734
Free energy at 298.15 K (Hartree): -460.220406
Heat capacity at 298.15 K (cal/mol K): 33.322
Atomization energy at 0 K (kcal/mol): -1826.0129119511
Atomization energy at 298.15 K (kcal/mol): -1837.4059653551
Atomization enthalpy at 298.15 K (kcal/mol): -1848.0748733731
Atomization free energy at 298.15 K (kcal/mol): -1697.1846867421