Molecule SMILES: COC1C(CO)CC1=O
Rotational constants A, B, C (GHz): 2.38766, 1.20474, 0.91443
Dipole moment mu (Debye): 1.8529
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1314.2401
Zero-point vibrational energy (Hartree): 0.156566
Internal energy at 0 K (Hartree): -460.146667
Internal energy at 298.15 K (Hartree): -460.136803
Enthalpy at 298.15 K (Hartree): -460.135859
Free energy at 298.15 K (Hartree): -460.182002
Heat capacity at 298.15 K (cal/mol K): 34.83
Atomization energy at 0 K (kcal/mol): -1800.6797461121
Atomization energy at 298.15 K (kcal/mol): -1811.3762645261
Atomization enthalpy at 298.15 K (kcal/mol): -1822.045172544
Atomization free energy at 298.15 K (kcal/mol): -1673.0858311061