Molecule SMILES: CC12OC1CC(=O)C=C2
Rotational constants A, B, C (GHz): 3.6386, 1.32307, 1.09079
Dipole moment mu (Debye): 3.8244
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.063
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1110.699
Zero-point vibrational energy (Hartree): 0.135557
Internal energy at 0 K (Hartree): -421.848787
Internal energy at 298.15 K (Hartree): -421.840895
Enthalpy at 298.15 K (Hartree): -421.839951
Free energy at 298.15 K (Hartree): -421.881192
Heat capacity at 298.15 K (cal/mol K): 30.36
Atomization energy at 0 K (kcal/mol): -1750.7758378691
Atomization energy at 298.15 K (kcal/mol): -1760.9333260521
Atomization enthalpy at 298.15 K (kcal/mol): -1770.41624206
Atomization free energy at 298.15 K (kcal/mol): -1634.970306937