Molecule SMILES: CNC(=O)C(C)CC#N
Rotational constants A, B, C (GHz): 4.12508, 0.76281, 0.73253
Dipole moment mu (Debye): 5.0451
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1590.0051
Zero-point vibrational energy (Hartree): 0.157857
Internal energy at 0 K (Hartree): -419.264416
Internal energy at 298.15 K (Hartree): -419.253782
Enthalpy at 298.15 K (Hartree): -419.252838
Free energy at 298.15 K (Hartree): -419.301611
Heat capacity at 298.15 K (cal/mol K): 36.233
Atomization energy at 0 K (kcal/mol): -1850.369046277
Atomization energy at 298.15 K (kcal/mol): -1860.582382761
Atomization enthalpy at 298.15 K (kcal/mol): -1871.251290779
Atomization free energy at 298.15 K (kcal/mol): -1723.838131517