Molecule SMILES: CNC(C=O)C(C)C#N
Rotational constants A, B, C (GHz): 2.2106, 1.20171, 0.8524
Dipole moment mu (Debye): 3.3267
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1367.7753
Zero-point vibrational energy (Hartree): 0.157161
Internal energy at 0 K (Hartree): -419.21991
Internal energy at 298.15 K (Hartree): -419.209477
Enthalpy at 298.15 K (Hartree): -419.208533
Free energy at 298.15 K (Hartree): -419.256441
Heat capacity at 298.15 K (cal/mol K): 36.037
Atomization energy at 0 K (kcal/mol): -1822.4411307231
Atomization energy at 298.15 K (kcal/mol): -1832.780596516
Atomization enthalpy at 298.15 K (kcal/mol): -1843.449504534
Atomization free energy at 298.15 K (kcal/mol): -1695.493549987