Molecule SMILES: OC1(CCCNC1)C#N
Rotational constants A, B, C (GHz): 2.26404, 1.42101, 1.33795
Dipole moment mu (Debye): 2.4739
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1089.1197
Zero-point vibrational energy (Hartree): 0.16114
Internal energy at 0 K (Hartree): -419.225936
Internal energy at 298.15 K (Hartree): -419.217407
Enthalpy at 298.15 K (Hartree): -419.216463
Free energy at 298.15 K (Hartree): -419.258683
Heat capacity at 298.15 K (cal/mol K): 33.118
Atomization energy at 0 K (kcal/mol): -1826.222499957
Atomization energy at 298.15 K (kcal/mol): -1837.756742886
Atomization enthalpy at 298.15 K (kcal/mol): -1848.425650904
Atomization free energy at 298.15 K (kcal/mol): -1696.9004251651