Molecule SMILES: O=CC1OC2C1CC2=O
Rotational constants A, B, C (GHz): 2.95244, 1.36258, 1.26798
Dipole moment mu (Debye): 5.1814
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1023.2022
Zero-point vibrational energy (Hartree): 0.110658
Internal energy at 0 K (Hartree): -457.737103
Internal energy at 298.15 K (Hartree): -457.729342
Enthalpy at 298.15 K (Hartree): -457.728398
Free energy at 298.15 K (Hartree): -457.770313
Heat capacity at 298.15 K (cal/mol K): 28.071
Atomization energy at 0 K (kcal/mol): -1544.3598898641
Atomization energy at 298.15 K (kcal/mol): -1552.821848729
Atomization enthalpy at 298.15 K (kcal/mol): -1561.1187727271
Atomization free energy at 298.15 K (kcal/mol): -1442.174441777