Molecule SMILES: OC1C=CCCC1C#N
Rotational constants A, B, C (GHz): 2.78728, 1.3646, 1.0311
Dipole moment mu (Debye): 5.5162
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1158.3224
Zero-point vibrational energy (Hartree): 0.149134
Internal energy at 0 K (Hartree): -401.977631
Internal energy at 298.15 K (Hartree): -401.969241
Enthalpy at 298.15 K (Hartree): -401.968297
Free energy at 298.15 K (Hartree): -402.010615
Heat capacity at 298.15 K (cal/mol K): 31.755
Atomization energy at 0 K (kcal/mol): -1819.35566897
Atomization energy at 298.15 K (kcal/mol): -1830.089210415
Atomization enthalpy at 298.15 K (kcal/mol): -1840.165122428
Atomization free energy at 298.15 K (kcal/mol): -1697.175901616