Molecule SMILES: COC(CC=O)C1CC1
Rotational constants A, B, C (GHz): 2.64398, 0.98666, 0.78664
Dipole moment mu (Debye): 2.8102
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1487.6279
Zero-point vibrational energy (Hartree): 0.17973
Internal energy at 0 K (Hartree): -424.207914
Internal energy at 298.15 K (Hartree): -424.197627
Enthalpy at 298.15 K (Hartree): -424.196682
Free energy at 298.15 K (Hartree): -424.244463
Heat capacity at 298.15 K (cal/mol K): 36.122
Atomization energy at 0 K (kcal/mol): -1975.4460226841
Atomization energy at 298.15 K (kcal/mol): -1987.6548377881
Atomization enthalpy at 298.15 K (kcal/mol): -1999.509110307
Atomization free energy at 298.15 K (kcal/mol): -1835.4989655041