Molecule SMILES: C1OC2C3OC1C2C=C3
Rotational constants A, B, C (GHz): 3.48895, 1.83422, 1.80964
Dipole moment mu (Debye): 1.6834
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 832.5186
Zero-point vibrational energy (Hartree): 0.139805
Internal energy at 0 K (Hartree): -421.820109
Internal energy at 298.15 K (Hartree): -421.814308
Enthalpy at 298.15 K (Hartree): -421.813363
Free energy at 298.15 K (Hartree): -421.849889
Heat capacity at 298.15 K (cal/mol K): 25.229
Atomization energy at 0 K (kcal/mol): -1732.7801347671
Atomization energy at 298.15 K (kcal/mol): -1744.249744269
Atomization enthalpy at 298.15 K (kcal/mol): -1753.732032768
Atomization free energy at 298.15 K (kcal/mol): -1615.32739271