Molecule SMILES: O=CCCC1CC1C#N
Rotational constants A, B, C (GHz): 3.4246, 0.71802, 0.62995
Dipole moment mu (Debye): 4.2506
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1705.6837
Zero-point vibrational energy (Hartree): 0.146142
Internal energy at 0 K (Hartree): -401.962264
Internal energy at 298.15 K (Hartree): -401.952812
Enthalpy at 298.15 K (Hartree): -401.951868
Free energy at 298.15 K (Hartree): -401.998248
Heat capacity at 298.15 K (cal/mol K): 32.888
Atomization energy at 0 K (kcal/mol): -1809.7127381671
Atomization energy at 298.15 K (kcal/mol): -1819.779865054
Atomization enthalpy at 298.15 K (kcal/mol): -1829.855777067
Atomization free energy at 298.15 K (kcal/mol): -1689.4154978131