Molecule SMILES: C1C2C3C=CCOC1C23
Rotational constants A, B, C (GHz): 2.62585, 2.02431, 1.47177
Dipole moment mu (Debye): 1.4685
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 940.1668
Zero-point vibrational energy (Hartree): 0.162463
Internal energy at 0 K (Hartree): -385.856586
Internal energy at 298.15 K (Hartree): -385.849784
Enthalpy at 298.15 K (Hartree): -385.84884
Free energy at 298.15 K (Hartree): -385.887369
Heat capacity at 298.15 K (cal/mol K): 28.528
Atomization energy at 0 K (kcal/mol): -1892.0030134091
Atomization energy at 298.15 K (kcal/mol): -1904.6222193991
Atomization enthalpy at 298.15 K (kcal/mol): -1915.291127417
Atomization free energy at 298.15 K (kcal/mol): -1762.0647247791