Molecule SMILES: OCC12OC3C=CC1C23
Rotational constants A, B, C (GHz): 3.79761, 1.39615, 1.21699
Dipole moment mu (Debye): 1.1494
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1031.5814
Zero-point vibrational energy (Hartree): 0.1364
Internal energy at 0 K (Hartree): -421.772012
Internal energy at 298.15 K (Hartree): -421.764683
Enthalpy at 298.15 K (Hartree): -421.763739
Free energy at 298.15 K (Hartree): -421.803887
Heat capacity at 298.15 K (cal/mol K): 29.188
Atomization energy at 0 K (kcal/mol): -1702.5988343941
Atomization energy at 298.15 K (kcal/mol): -1713.109610144
Atomization enthalpy at 298.15 K (kcal/mol): -1722.592526152
Atomization free energy at 298.15 K (kcal/mol): -1586.460723692