Molecule SMILES: COC1(CO)CC1C=O
Rotational constants A, B, C (GHz): 2.73682, 1.09339, 0.91639
Dipole moment mu (Debye): 1.7408
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1307.8819
Zero-point vibrational energy (Hartree): 0.156088
Internal energy at 0 K (Hartree): -460.13974
Internal energy at 298.15 K (Hartree): -460.129735
Enthalpy at 298.15 K (Hartree): -460.128791
Free energy at 298.15 K (Hartree): -460.175021
Heat capacity at 298.15 K (cal/mol K): 35.586
Atomization energy at 0 K (kcal/mol): -1796.3329912691
Atomization energy at 298.15 K (kcal/mol): -1806.941030914
Atomization enthalpy at 298.15 K (kcal/mol): -1817.609938932
Atomization free energy at 298.15 K (kcal/mol): -1668.7051907771