Molecule SMILES: OC1COCCC=C1
Rotational constants A, B, C (GHz): 3.28918, 1.82691, 1.25349
Dipole moment mu (Debye): 1.9191
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 966.9728
Zero-point vibrational energy (Hartree): 0.154757
Internal energy at 0 K (Hartree): -384.932457
Internal energy at 298.15 K (Hartree): -384.924744
Enthalpy at 298.15 K (Hartree): -384.9238
Free energy at 298.15 K (Hartree): -384.964526
Heat capacity at 298.15 K (cal/mol K): 29.351
Atomization energy at 0 K (kcal/mol): -1706.784946933
Atomization energy at 298.15 K (kcal/mol): -1717.942684462
Atomization enthalpy at 298.15 K (kcal/mol): -1728.019223984
Atomization free energy at 298.15 K (kcal/mol): -1586.52472961