Molecule SMILES: O=C1CC2OCC1C=C2
Rotational constants A, B, C (GHz): 2.64675, 1.73386, 1.69853
Dipole moment mu (Debye): 2.1764
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 902.3829
Zero-point vibrational energy (Hartree): 0.138347
Internal energy at 0 K (Hartree): -421.85202
Internal energy at 298.15 K (Hartree): -421.845217
Enthalpy at 298.15 K (Hartree): -421.844273
Free energy at 298.15 K (Hartree): -421.883114
Heat capacity at 298.15 K (cal/mol K): 27.564
Atomization energy at 0 K (kcal/mol): -1752.804574466
Atomization energy at 298.15 K (kcal/mol): -1763.6454199501
Atomization enthalpy at 298.15 K (kcal/mol): -1773.128335958
Atomization free energy at 298.15 K (kcal/mol): -1636.176379235