Molecule SMILES: C1OC23CC(OC12)C=C3
Rotational constants A, B, C (GHz): 3.19229, 1.93977, 1.62446
Dipole moment mu (Debye): 0.8123
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 859.4377
Zero-point vibrational energy (Hartree): 0.138478
Internal energy at 0 K (Hartree): -421.773308
Internal energy at 298.15 K (Hartree): -421.767214
Enthalpy at 298.15 K (Hartree): -421.76627
Free energy at 298.15 K (Hartree): -421.803311
Heat capacity at 298.15 K (cal/mol K): 26.43
Atomization energy at 0 K (kcal/mol): -1703.412086058
Atomization energy at 298.15 K (kcal/mol): -1714.697835423
Atomization enthalpy at 298.15 K (kcal/mol): -1724.180751431
Atomization free energy at 298.15 K (kcal/mol): -1586.0992785081