Molecule SMILES: COC1CC2OC2C1=O
Rotational constants A, B, C (GHz): 2.60822, 1.54572, 1.2189
Dipole moment mu (Debye): 2.5438
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1061.3175
Zero-point vibrational energy (Hartree): 0.13505
Internal energy at 0 K (Hartree): -458.949625
Internal energy at 298.15 K (Hartree): -458.94134
Enthalpy at 298.15 K (Hartree): -458.940395
Free energy at 298.15 K (Hartree): -458.983
Heat capacity at 298.15 K (cal/mol K): 30.209
Atomization energy at 0 K (kcal/mol): -1677.3767376481
Atomization energy at 298.15 K (kcal/mol): -1687.286987285
Atomization enthalpy at 298.15 K (kcal/mol): -1696.769275784
Atomization free energy at 298.15 K (kcal/mol): -1561.923866774