Molecule SMILES: CNC(=O)CCC#N
Rotational constants A, B, C (GHz): 7.91392, 0.81248, 0.75001
Dipole moment mu (Debye): 5.0929
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1443.408
Zero-point vibrational energy (Hartree): 0.12963
Internal energy at 0 K (Hartree): -379.975134
Internal energy at 298.15 K (Hartree): -379.965819
Enthalpy at 298.15 K (Hartree): -379.964875
Free energy at 298.15 K (Hartree): -380.010962
Heat capacity at 298.15 K (cal/mol K): 30.803
Atomization energy at 0 K (kcal/mol): -1573.0326586011
Atomization energy at 298.15 K (kcal/mol): -1581.407393715
Atomization enthalpy at 298.15 K (kcal/mol): -1590.297941227
Atomization free energy at 298.15 K (kcal/mol): -1468.142019215