Molecule SMILES: CNC(CCCO)C#N
Rotational constants A, B, C (GHz): 2.9396, 0.68225, 0.57158
Dipole moment mu (Debye): 4.006
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1915.5464
Zero-point vibrational energy (Hartree): 0.181157
Internal energy at 0 K (Hartree): -420.40157
Internal energy at 298.15 K (Hartree): -420.390536
Enthalpy at 298.15 K (Hartree): -420.389592
Free energy at 298.15 K (Hartree): -420.438892
Heat capacity at 298.15 K (cal/mol K): 38.046
Atomization energy at 0 K (kcal/mol): -1936.091795749
Atomization energy at 298.15 K (kcal/mol): -1947.8312341211
Atomization enthalpy at 298.15 K (kcal/mol): -1959.686134149
Atomization free energy at 298.15 K (kcal/mol): -1796.26961286