Molecule SMILES: OC1CCC1NCC#N
Rotational constants A, B, C (GHz): 4.02103, 0.79317, 0.71138
Dipole moment mu (Debye): 5.6063
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1568.487
Zero-point vibrational energy (Hartree): 0.159143
Internal energy at 0 K (Hartree): -419.189174
Internal energy at 298.15 K (Hartree): -419.17977
Enthalpy at 298.15 K (Hartree): -419.178826
Free energy at 298.15 K (Hartree): -419.22425
Heat capacity at 298.15 K (cal/mol K): 33.938
Atomization energy at 0 K (kcal/mol): -1803.154014099
Atomization energy at 298.15 K (kcal/mol): -1814.1391866531
Atomization enthalpy at 298.15 K (kcal/mol): -1824.808094671
Atomization free energy at 298.15 K (kcal/mol): -1675.2934077681