Molecule SMILES: CC1OC1C1COC1=O
Rotational constants A, B, C (GHz): 2.84235, 1.3765, 1.06685
Dipole moment mu (Debye): 4.3112
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1136.1787
Zero-point vibrational energy (Hartree): 0.135219
Internal energy at 0 K (Hartree): -458.965546
Internal energy at 298.15 K (Hartree): -458.95719
Enthalpy at 298.15 K (Hartree): -458.956246
Free energy at 298.15 K (Hartree): -458.999177
Heat capacity at 298.15 K (cal/mol K): 30.309
Atomization energy at 0 K (kcal/mol): -1687.3673084371
Atomization energy at 298.15 K (kcal/mol): -1697.2330049351
Atomization enthalpy at 298.15 K (kcal/mol): -1706.7159209431
Atomization free energy at 298.15 K (kcal/mol): -1572.075079867