Molecule SMILES: CNC1C(O)C1(C)C#N
Rotational constants A, B, C (GHz): 2.07027, 1.26278, 1.01489
Dipole moment mu (Debye): 3.9463
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1275.7625
Zero-point vibrational energy (Hartree): 0.157353
Internal energy at 0 K (Hartree): -419.192414
Internal energy at 298.15 K (Hartree): -419.182079
Enthalpy at 298.15 K (Hartree): -419.181135
Free energy at 298.15 K (Hartree): -419.227794
Heat capacity at 298.15 K (cal/mol K): 36.766
Atomization energy at 0 K (kcal/mol): -1805.187143259
Atomization energy at 298.15 K (kcal/mol): -1815.588104934
Atomization enthalpy at 298.15 K (kcal/mol): -1826.257012952
Atomization free energy at 298.15 K (kcal/mol): -1677.517299664