Molecule SMILES: O=CC1CC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.57374, 1.1782, 0.97009
Dipole moment mu (Debye): 1.2997
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1151.614
Zero-point vibrational energy (Hartree): 0.111553
Internal energy at 0 K (Hartree): -457.77339
Internal energy at 298.15 K (Hartree): -457.765667
Enthalpy at 298.15 K (Hartree): -457.764722
Free energy at 298.15 K (Hartree): -457.806524
Heat capacity at 298.15 K (cal/mol K): 28.093
Atomization energy at 0 K (kcal/mol): -1567.1303089471
Atomization energy at 298.15 K (kcal/mol): -1575.616113154
Atomization enthalpy at 298.15 K (kcal/mol): -1583.912409643
Atomization free energy at 298.15 K (kcal/mol): -1464.897170176