Molecule SMILES: CN1C(CO)C1C#N
Rotational constants A, B, C (GHz): 3.06664, 1.54241, 1.35213
Dipole moment mu (Debye): 3.6471
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 963.8029
Zero-point vibrational energy (Hartree): 0.129578
Internal energy at 0 K (Hartree): -379.889901
Internal energy at 298.15 K (Hartree): -379.881308
Enthalpy at 298.15 K (Hartree): -379.880364
Free energy at 298.15 K (Hartree): -379.923133
Heat capacity at 298.15 K (cal/mol K): 30.288
Atomization energy at 0 K (kcal/mol): -1519.548184004
Atomization energy at 298.15 K (kcal/mol): -1528.375980616
Atomization enthalpy at 298.15 K (kcal/mol): -1537.266528128
Atomization free energy at 298.15 K (kcal/mol): -1413.028531254