Molecule SMILES: C1C=C2COCC3C1C23
Rotational constants A, B, C (GHz): 3.00672, 1.85439, 1.50098
Dipole moment mu (Debye): 1.4169
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 932.0786
Zero-point vibrational energy (Hartree): 0.163043
Internal energy at 0 K (Hartree): -385.863283
Internal energy at 298.15 K (Hartree): -385.856689
Enthalpy at 298.15 K (Hartree): -385.855745
Free energy at 298.15 K (Hartree): -385.893864
Heat capacity at 298.15 K (cal/mol K): 27.848
Atomization energy at 0 K (kcal/mol): -1896.2054411821
Atomization energy at 298.15 K (kcal/mol): -1908.9551690441
Atomization enthalpy at 298.15 K (kcal/mol): -1919.624077062
Atomization free energy at 298.15 K (kcal/mol): -1766.1403957341