Molecule SMILES: CCCC1OCCC=C1
Rotational constants A, B, C (GHz): 3.95633, 0.84769, 0.74644
Dipole moment mu (Debye): 1.0269
Isotropic polarizability alpha (Bohr^3): 89.11
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1623.7401
Zero-point vibrational energy (Hartree): 0.20642
Internal energy at 0 K (Hartree): -388.307516
Internal energy at 298.15 K (Hartree): -388.29812
Enthalpy at 298.15 K (Hartree): -388.297176
Free energy at 298.15 K (Hartree): -388.342145
Heat capacity at 298.15 K (cal/mol K): 35.422
Atomization energy at 0 K (kcal/mol): -2174.2804069511
Atomization energy at 298.15 K (kcal/mol): -2188.826065571
Atomization enthalpy at 298.15 K (kcal/mol): -2201.866957609
Atomization free energy at 298.15 K (kcal/mol): -2020.0135943911