Molecule SMILES: CNC(CC=O)C#N
Rotational constants A, B, C (GHz): 3.03632, 1.46028, 1.04231
Dipole moment mu (Debye): 2.8208
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1092.7176
Zero-point vibrational energy (Hartree): 0.128875
Internal energy at 0 K (Hartree): -379.929753
Internal energy at 298.15 K (Hartree): -379.920847
Enthalpy at 298.15 K (Hartree): -379.919903
Free energy at 298.15 K (Hartree): -379.963699
Heat capacity at 298.15 K (cal/mol K): 30.481
Atomization energy at 0 K (kcal/mol): -1544.555672672
Atomization energy at 298.15 K (kcal/mol): -1553.187058967
Atomization enthalpy at 298.15 K (kcal/mol): -1562.077606479
Atomization free energy at 298.15 K (kcal/mol): -1438.484061348