Molecule SMILES: ON=C1CCCC1C#N
Rotational constants A, B, C (GHz): 2.29742, 1.37939, 1.01178
Dipole moment mu (Debye): 4.0861
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1189.5412
Zero-point vibrational energy (Hartree): 0.136704
Internal energy at 0 K (Hartree): -417.998556
Internal energy at 298.15 K (Hartree): -417.990123
Enthalpy at 298.15 K (Hartree): -417.989178
Free energy at 298.15 K (Hartree): -418.032062
Heat capacity at 298.15 K (cal/mol K): 31.276
Atomization energy at 0 K (kcal/mol): -1683.882123451
Atomization energy at 298.15 K (kcal/mol): -1693.6995017561
Atomization enthalpy at 298.15 K (kcal/mol): -1703.181790255
Atomization free energy at 298.15 K (kcal/mol): -1568.407289762