Molecule SMILES: OC12CC(OC1=O)C=C2
Rotational constants A, B, C (GHz): 2.57516, 2.05163, 1.56472
Dipole moment mu (Debye): 3.2557
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 866.1812
Zero-point vibrational energy (Hartree): 0.114094
Internal energy at 0 K (Hartree): -457.79518
Internal energy at 298.15 K (Hartree): -457.788561
Enthalpy at 298.15 K (Hartree): -457.787616
Free energy at 298.15 K (Hartree): -457.825816
Heat capacity at 298.15 K (cal/mol K): 27.215
Atomization energy at 0 K (kcal/mol): -1580.8037300571
Atomization energy at 298.15 K (kcal/mol): -1589.9823042001
Atomization enthalpy at 298.15 K (kcal/mol): -1598.2786006891
Atomization free energy at 298.15 K (kcal/mol): -1477.003073804