Molecule SMILES: COC1C(C)OCC1=O
Rotational constants A, B, C (GHz): 2.30384, 1.52989, 1.07677
Dipole moment mu (Debye): 1.2619
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1167.1236
Zero-point vibrational energy (Hartree): 0.157363
Internal energy at 0 K (Hartree): -460.16909
Internal energy at 298.15 K (Hartree): -460.159785
Enthalpy at 298.15 K (Hartree): -460.15884
Free energy at 298.15 K (Hartree): -460.20336
Heat capacity at 298.15 K (cal/mol K): 33.649
Atomization energy at 0 K (kcal/mol): -1814.7503804191
Atomization energy at 298.15 K (kcal/mol): -1825.797676364
Atomization enthalpy at 298.15 K (kcal/mol): -1836.465956873
Atomization free energy at 298.15 K (kcal/mol): -1686.488168328