Molecule SMILES: CC12OC(C=C1)C2C=O
Rotational constants A, B, C (GHz): 2.42373, 1.75883, 1.45031
Dipole moment mu (Debye): 1.1482
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 970.1468
Zero-point vibrational energy (Hartree): 0.134016
Internal energy at 0 K (Hartree): -421.786095
Internal energy at 298.15 K (Hartree): -421.778117
Enthalpy at 298.15 K (Hartree): -421.777173
Free energy at 298.15 K (Hartree): -421.818598
Heat capacity at 298.15 K (cal/mol K): 30.516
Atomization energy at 0 K (kcal/mol): -1711.4360436411
Atomization energy at 298.15 K (kcal/mol): -1721.5395660501
Atomization enthalpy at 298.15 K (kcal/mol): -1731.022482058
Atomization free energy at 298.15 K (kcal/mol): -1595.692008591