Molecule SMILES: OCC12OC1CC=C2
Rotational constants A, B, C (GHz): 4.55655, 1.63958, 1.39744
Dipole moment mu (Debye): 2.0023
Isotropic polarizability alpha (Bohr^3): 64.98
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 900.1295
Zero-point vibrational energy (Hartree): 0.130773
Internal energy at 0 K (Hartree): -383.723073
Internal energy at 298.15 K (Hartree): -383.715947
Enthalpy at 298.15 K (Hartree): -383.715002
Free energy at 298.15 K (Hartree): -383.754535
Heat capacity at 298.15 K (cal/mol K): 27.261
Atomization energy at 0 K (kcal/mol): -1575.737222391
Atomization energy at 298.15 K (kcal/mol): -1585.486202215
Atomization enthalpy at 298.15 K (kcal/mol): -1594.376122218
Atomization free energy at 298.15 K (kcal/mol): -1468.467068877