Molecule SMILES: CCCC1=CC2OC2C1
Rotational constants A, B, C (GHz): 5.19988, 0.7841, 0.7353
Dipole moment mu (Debye): 2.1429
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1608.1403
Zero-point vibrational energy (Hartree): 0.182527
Internal energy at 0 K (Hartree): -387.088534
Internal energy at 298.15 K (Hartree): -387.079682
Enthalpy at 298.15 K (Hartree): -387.078737
Free energy at 298.15 K (Hartree): -387.122714
Heat capacity at 298.15 K (cal/mol K): 33.416
Atomization energy at 0 K (kcal/mol): -2037.209851027
Atomization energy at 298.15 K (kcal/mol): -2050.3197690551
Atomization enthalpy at 298.15 K (kcal/mol): -2062.174041574
Atomization free energy at 298.15 K (kcal/mol): -1896.032248698