Molecule SMILES: O=CC1CC2OC1C2=O
Rotational constants A, B, C (GHz): 2.93095, 1.34178, 1.15074
Dipole moment mu (Debye): 2.3077
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1059.7653
Zero-point vibrational energy (Hartree): 0.112006
Internal energy at 0 K (Hartree): -457.751211
Internal energy at 298.15 K (Hartree): -457.743763
Enthalpy at 298.15 K (Hartree): -457.742819
Free energy at 298.15 K (Hartree): -457.783829
Heat capacity at 298.15 K (cal/mol K): 27.534
Atomization energy at 0 K (kcal/mol): -1553.2127868361
Atomization energy at 298.15 K (kcal/mol): -1561.8711560181
Atomization enthalpy at 298.15 K (kcal/mol): -1570.1680800161
Atomization free energy at 298.15 K (kcal/mol): -1450.655853421