Molecule SMILES: COCC12OC1CC=C2
Rotational constants A, B, C (GHz): 4.29819, 0.99569, 0.89324
Dipole moment mu (Debye): 2.3812
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1355.5159
Zero-point vibrational energy (Hartree): 0.158371
Internal energy at 0 K (Hartree): -423.000958
Internal energy at 298.15 K (Hartree): -422.992369
Enthalpy at 298.15 K (Hartree): -422.991425
Free energy at 298.15 K (Hartree): -423.034675
Heat capacity at 298.15 K (cal/mol K): 31.894
Atomization energy at 0 K (kcal/mol): -1845.9218899941
Atomization energy at 298.15 K (kcal/mol): -1857.419109892
Atomization enthalpy at 298.15 K (kcal/mol): -1868.08801791
Atomization free energy at 298.15 K (kcal/mol): -1717.5686890981