Molecule SMILES: CCC1=CCCC1OC
Rotational constants A, B, C (GHz): 1.73355, 1.59185, 0.91641
Dipole moment mu (Debye): 0.9493
Isotropic polarizability alpha (Bohr^3): 89.0
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1378.3394
Zero-point vibrational energy (Hartree): 0.205357
Internal energy at 0 K (Hartree): -388.30374
Internal energy at 298.15 K (Hartree): -388.29373
Enthalpy at 298.15 K (Hartree): -388.292786
Free energy at 298.15 K (Hartree): -388.339181
Heat capacity at 298.15 K (cal/mol K): 36.567
Atomization energy at 0 K (kcal/mol): -2171.9109329671
Atomization energy at 298.15 K (kcal/mol): -2186.0713010611
Atomization enthalpy at 298.15 K (kcal/mol): -2199.112193099
Atomization free energy at 298.15 K (kcal/mol): -2018.1536577151