Molecule SMILES: O=CC1CC2OC1C=C2
Rotational constants A, B, C (GHz): 3.12818, 1.58152, 1.41181
Dipole moment mu (Debye): 2.0749
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 954.5164
Zero-point vibrational energy (Hartree): 0.137332
Internal energy at 0 K (Hartree): -421.828946
Internal energy at 298.15 K (Hartree): -421.821875
Enthalpy at 298.15 K (Hartree): -421.820931
Free energy at 298.15 K (Hartree): -421.860738
Heat capacity at 298.15 K (cal/mol K): 27.661
Atomization energy at 0 K (kcal/mol): -1738.3254318
Atomization energy at 298.15 K (kcal/mol): -1748.998104872
Atomization enthalpy at 298.15 K (kcal/mol): -1758.48102088
Atomization free energy at 298.15 K (kcal/mol): -1622.135237851