Molecule SMILES: C1C2OC1C1C=CCC21
Rotational constants A, B, C (GHz): 3.42695, 1.67931, 1.47893
Dipole moment mu (Debye): 1.7175
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 940.0576
Zero-point vibrational energy (Hartree): 0.163164
Internal energy at 0 K (Hartree): -385.879388
Internal energy at 298.15 K (Hartree): -385.873046
Enthalpy at 298.15 K (Hartree): -385.872101
Free energy at 298.15 K (Hartree): -385.909819
Heat capacity at 298.15 K (cal/mol K): 27.168
Atomization energy at 0 K (kcal/mol): -1906.3114736271
Atomization energy at 298.15 K (kcal/mol): -1919.219333757
Atomization enthalpy at 298.15 K (kcal/mol): -1929.887614266
Atomization free energy at 298.15 K (kcal/mol): -1776.152301829