Molecule SMILES: OC12CC(C1)C(=O)C=C2
Rotational constants A, B, C (GHz): 3.60146, 1.42889, 1.21852
Dipole moment mu (Debye): 3.1918
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1017.9758
Zero-point vibrational energy (Hartree): 0.136947
Internal energy at 0 K (Hartree): -421.841516
Internal energy at 298.15 K (Hartree): -421.834198
Enthalpy at 298.15 K (Hartree): -421.833254
Free energy at 298.15 K (Hartree): -421.872855
Heat capacity at 298.15 K (cal/mol K): 29.716
Atomization energy at 0 K (kcal/mol): -1746.2132199301
Atomization energy at 298.15 K (kcal/mol): -1756.7308982791
Atomization enthalpy at 298.15 K (kcal/mol): -1766.213814287
Atomization free energy at 298.15 K (kcal/mol): -1629.738764404