Molecule SMILES: NC1C(O)C1C#N
Rotational constants A, B, C (GHz): 3.78743, 2.36041, 2.03998
Dipole moment mu (Debye): 3.0844
Isotropic polarizability alpha (Bohr^3): 54.86
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 677.6644
Zero-point vibrational energy (Hartree): 0.101905
Internal energy at 0 K (Hartree): -340.620625
Internal energy at 298.15 K (Hartree): -340.613407
Enthalpy at 298.15 K (Hartree): -340.612462
Free energy at 298.15 K (Hartree): -340.6517
Heat capacity at 298.15 K (cal/mol K): 25.865
Atomization energy at 0 K (kcal/mol): -1254.765741382
Atomization energy at 298.15 K (kcal/mol): -1261.790077128
Atomization enthalpy at 298.15 K (kcal/mol): -1268.901636625
Atomization free energy at 298.15 K (kcal/mol): -1169.390631896