Molecule SMILES: O=C1C2CCOC1C=C2
Rotational constants A, B, C (GHz): 2.30559, 1.86349, 1.82538
Dipole moment mu (Debye): 3.3799
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 894.2584
Zero-point vibrational energy (Hartree): 0.138642
Internal energy at 0 K (Hartree): -421.841399
Internal energy at 298.15 K (Hartree): -421.834594
Enthalpy at 298.15 K (Hartree): -421.83365
Free energy at 298.15 K (Hartree): -421.872331
Heat capacity at 298.15 K (cal/mol K): 27.578
Atomization energy at 0 K (kcal/mol): -1746.1398013771
Atomization energy at 298.15 K (kcal/mol): -1756.9793918431
Atomization enthalpy at 298.15 K (kcal/mol): -1766.462307851
Atomization free energy at 298.15 K (kcal/mol): -1629.409949688