Molecule SMILES: CC1COCOCC1=O
Rotational constants A, B, C (GHz): 2.36221, 1.57713, 1.09048
Dipole moment mu (Debye): 3.3037
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1139.4166
Zero-point vibrational energy (Hartree): 0.159488
Internal energy at 0 K (Hartree): -460.16931
Internal energy at 298.15 K (Hartree): -460.160531
Enthalpy at 298.15 K (Hartree): -460.159586
Free energy at 298.15 K (Hartree): -460.203096
Heat capacity at 298.15 K (cal/mol K): 32.153
Atomization energy at 0 K (kcal/mol): -1814.8884323991
Atomization energy at 298.15 K (kcal/mol): -1826.2657980781
Atomization enthalpy at 298.15 K (kcal/mol): -1836.934078587
Atomization free energy at 298.15 K (kcal/mol): -1686.322505952