Molecule SMILES: COC1OC(C)CC1=O
Rotational constants A, B, C (GHz): 1.9406, 1.72636, 1.10382
Dipole moment mu (Debye): 2.5142
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1162.38
Zero-point vibrational energy (Hartree): 0.157549
Internal energy at 0 K (Hartree): -460.182558
Internal energy at 298.15 K (Hartree): -460.173262
Enthalpy at 298.15 K (Hartree): -460.172318
Free energy at 298.15 K (Hartree): -460.21745
Heat capacity at 298.15 K (cal/mol K): 33.483
Atomization energy at 0 K (kcal/mol): -1823.201671631
Atomization energy at 298.15 K (kcal/mol): -1834.2546151571
Atomization enthalpy at 298.15 K (kcal/mol): -1844.923523175
Atomization free energy at 298.15 K (kcal/mol): -1695.329770138