Molecule SMILES: OC1CCCNC1C#N
Rotational constants A, B, C (GHz): 2.02192, 1.67215, 1.20082
Dipole moment mu (Debye): 4.9588
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1104.1359
Zero-point vibrational energy (Hartree): 0.161463
Internal energy at 0 K (Hartree): -419.221138
Internal energy at 298.15 K (Hartree): -419.212619
Enthalpy at 298.15 K (Hartree): -419.211675
Free energy at 298.15 K (Hartree): -419.254042
Heat capacity at 298.15 K (cal/mol K): 32.708
Atomization energy at 0 K (kcal/mol): -1823.211711775
Atomization energy at 298.15 K (kcal/mol): -1834.752229794
Atomization enthalpy at 298.15 K (kcal/mol): -1845.421137812
Atomization free energy at 298.15 K (kcal/mol): -1693.9881558961