Molecule SMILES: CC12COC(C1O)C2=O
Rotational constants A, B, C (GHz): 2.27058, 1.76107, 1.45352
Dipole moment mu (Debye): 1.6391
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 974.9127
Zero-point vibrational energy (Hartree): 0.135342
Internal energy at 0 K (Hartree): -458.946014
Internal energy at 298.15 K (Hartree): -458.937909
Enthalpy at 298.15 K (Hartree): -458.936965
Free energy at 298.15 K (Hartree): -458.978329
Heat capacity at 298.15 K (cal/mol K): 31.032
Atomization energy at 0 K (kcal/mol): -1675.1108026491
Atomization energy at 298.15 K (kcal/mol): -1685.1340039061
Atomization enthalpy at 298.15 K (kcal/mol): -1694.616919914
Atomization free energy at 298.15 K (kcal/mol): -1558.992772235