Molecule SMILES: OCC1=CCCC1C#N
Rotational constants A, B, C (GHz): 1.97748, 1.4933, 0.89585
Dipole moment mu (Debye): 3.0027
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1275.2145
Zero-point vibrational energy (Hartree): 0.148031
Internal energy at 0 K (Hartree): -401.973134
Internal energy at 298.15 K (Hartree): -401.96416
Enthalpy at 298.15 K (Hartree): -401.963216
Free energy at 298.15 K (Hartree): -402.007357
Heat capacity at 298.15 K (cal/mol K): 32.367
Atomization energy at 0 K (kcal/mol): -1816.5337609971
Atomization energy at 298.15 K (kcal/mol): -1826.900837186
Atomization enthalpy at 298.15 K (kcal/mol): -1836.976749199
Atomization free energy at 298.15 K (kcal/mol): -1695.131477294