Molecule SMILES: CC12OC(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.77806, 2.68235, 1.9256
Dipole moment mu (Debye): 2.1705
Isotropic polarizability alpha (Bohr^3): 62.61
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 742.9831
Zero-point vibrational energy (Hartree): 0.106118
Internal energy at 0 K (Hartree): -382.51775
Internal energy at 298.15 K (Hartree): -382.510937
Enthalpy at 298.15 K (Hartree): -382.509992
Free energy at 298.15 K (Hartree): -382.548587
Heat capacity at 298.15 K (cal/mol K): 25.831
Atomization energy at 0 K (kcal/mol): -1447.237811898
Atomization energy at 298.15 K (kcal/mol): -1455.406096551
Atomization enthalpy at 298.15 K (kcal/mol): -1463.110024544
Atomization free energy at 298.15 K (kcal/mol): -1352.946427031