Molecule SMILES: NC1C(CO)C1C#N
Rotational constants A, B, C (GHz): 2.36652, 1.93355, 1.3566
Dipole moment mu (Debye): 3.1909
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 946.2287
Zero-point vibrational energy (Hartree): 0.130712
Internal energy at 0 K (Hartree): -379.90624
Internal energy at 298.15 K (Hartree): -379.897635
Enthalpy at 298.15 K (Hartree): -379.896691
Free energy at 298.15 K (Hartree): -379.939723
Heat capacity at 298.15 K (cal/mol K): 30.697
Atomization energy at 0 K (kcal/mol): -1529.8010535551
Atomization energy at 298.15 K (kcal/mol): -1538.621320059
Atomization enthalpy at 298.15 K (kcal/mol): -1547.511867571
Atomization free energy at 298.15 K (kcal/mol): -1423.438905564