Molecule SMILES: OC1CC1NCCC#N
Rotational constants A, B, C (GHz): 4.95357, 0.60786, 0.58103
Dipole moment mu (Debye): 4.8861
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1866.5826
Zero-point vibrational energy (Hartree): 0.158682
Internal energy at 0 K (Hartree): -419.186635
Internal energy at 298.15 K (Hartree): -419.17693
Enthalpy at 298.15 K (Hartree): -419.175986
Free energy at 298.15 K (Hartree): -419.222342
Heat capacity at 298.15 K (cal/mol K): 34.767
Atomization energy at 0 K (kcal/mol): -1801.5607687481
Atomization energy at 298.15 K (kcal/mol): -1812.3570610931
Atomization enthalpy at 298.15 K (kcal/mol): -1823.025969111
Atomization free energy at 298.15 K (kcal/mol): -1674.0961205961