Molecule SMILES: C1COCCC(=C1)C#N
Rotational constants A, B, C (GHz): 3.29592, 1.14119, 0.89741
Dipole moment mu (Debye): 3.721
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1267.8861
Zero-point vibrational energy (Hartree): 0.149525
Internal energy at 0 K (Hartree): -401.97114
Internal energy at 298.15 K (Hartree): -401.962984
Enthalpy at 298.15 K (Hartree): -401.96204
Free energy at 298.15 K (Hartree): -402.004195
Heat capacity at 298.15 K (cal/mol K): 30.642
Atomization energy at 0 K (kcal/mol): -1815.282508051
Atomization energy at 298.15 K (kcal/mol): -1826.1628866021
Atomization enthalpy at 298.15 K (kcal/mol): -1836.238798615
Atomization free energy at 298.15 K (kcal/mol): -1693.147293836