Molecule SMILES: COCC1CNC1C#N
Rotational constants A, B, C (GHz): 2.46888, 1.07281, 0.81475
Dipole moment mu (Debye): 3.5359
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1423.2124
Zero-point vibrational energy (Hartree): 0.15929
Internal energy at 0 K (Hartree): -419.179048
Internal energy at 298.15 K (Hartree): -419.169616
Enthalpy at 298.15 K (Hartree): -419.168672
Free energy at 298.15 K (Hartree): -419.214171
Heat capacity at 298.15 K (cal/mol K): 33.17
Atomization energy at 0 K (kcal/mol): -1796.7998579651
Atomization energy at 298.15 K (kcal/mol): -1807.7674602671
Atomization enthalpy at 298.15 K (kcal/mol): -1818.436368285
Atomization free energy at 298.15 K (kcal/mol): -1668.968744557