Molecule SMILES: OCC1CCC=C1C#N
Rotational constants A, B, C (GHz): 2.23267, 1.51466, 0.94045
Dipole moment mu (Debye): 4.8105
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1220.1411
Zero-point vibrational energy (Hartree): 0.148796
Internal energy at 0 K (Hartree): -401.97954
Internal energy at 298.15 K (Hartree): -401.970914
Enthalpy at 298.15 K (Hartree): -401.969969
Free energy at 298.15 K (Hartree): -402.013102
Heat capacity at 298.15 K (cal/mol K): 31.912
Atomization energy at 0 K (kcal/mol): -1820.5535836511
Atomization energy at 298.15 K (kcal/mol): -1831.139032972
Atomization enthalpy at 298.15 K (kcal/mol): -1841.214317476
Atomization free energy at 298.15 K (kcal/mol): -1698.7365164991