Molecule SMILES: O=CC1OC2CC1C2=O
Rotational constants A, B, C (GHz): 2.90801, 1.41138, 1.20229
Dipole moment mu (Debye): 3.3262
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1032.3409
Zero-point vibrational energy (Hartree): 0.111646
Internal energy at 0 K (Hartree): -457.747237
Internal energy at 298.15 K (Hartree): -457.739787
Enthalpy at 298.15 K (Hartree): -457.738843
Free energy at 298.15 K (Hartree): -457.779848
Heat capacity at 298.15 K (cal/mol K): 27.65
Atomization energy at 0 K (kcal/mol): -1550.7190660701
Atomization energy at 298.15 K (kcal/mol): -1559.376180234
Atomization enthalpy at 298.15 K (kcal/mol): -1567.673104232
Atomization free energy at 298.15 K (kcal/mol): -1448.1577400921