Molecule SMILES: CNC(=O)C(C)(N)C#N
Rotational constants A, B, C (GHz): 2.17046, 1.36307, 1.0305
Dipole moment mu (Debye): 2.2857
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1227.6514
Zero-point vibrational energy (Hartree): 0.146336
Internal energy at 0 K (Hartree): -435.307826
Internal energy at 298.15 K (Hartree): -435.297321
Enthalpy at 298.15 K (Hartree): -435.296377
Free energy at 298.15 K (Hartree): -435.343837
Heat capacity at 298.15 K (cal/mol K): 36.743
Atomization energy at 0 K (kcal/mol): -1729.005040623
Atomization energy at 298.15 K (kcal/mol): -1738.410145515
Atomization enthalpy at 298.15 K (kcal/mol): -1748.486057528
Atomization free energy at 298.15 K (kcal/mol): -1608.108529174