Molecule SMILES: C1OC11COCCC=C1
Rotational constants A, B, C (GHz): 2.93984, 1.4061, 1.07067
Dipole moment mu (Debye): 1.6915
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1147.8491
Zero-point vibrational energy (Hartree): 0.160494
Internal energy at 0 K (Hartree): -423.003238
Internal energy at 298.15 K (Hartree): -422.995383
Enthalpy at 298.15 K (Hartree): -422.994438
Free energy at 298.15 K (Hartree): -423.035774
Heat capacity at 298.15 K (cal/mol K): 30.668
Atomization energy at 0 K (kcal/mol): -1847.3526105141
Atomization energy at 298.15 K (kcal/mol): -1859.310422018
Atomization enthalpy at 298.15 K (kcal/mol): -1869.978702527
Atomization free energy at 298.15 K (kcal/mol): -1718.258321489