Molecule SMILES: CC(CNC=O)CC#N
Rotational constants A, B, C (GHz): 4.7793, 0.67304, 0.64676
Dipole moment mu (Debye): 4.0368
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1697.7797
Zero-point vibrational energy (Hartree): 0.15833
Internal energy at 0 K (Hartree): -419.255457
Internal energy at 298.15 K (Hartree): -419.245245
Enthalpy at 298.15 K (Hartree): -419.244301
Free energy at 298.15 K (Hartree): -419.29212
Heat capacity at 298.15 K (cal/mol K): 35.318
Atomization energy at 0 K (kcal/mol): -1844.747193146
Atomization energy at 298.15 K (kcal/mol): -1855.2253384281
Atomization enthalpy at 298.15 K (kcal/mol): -1865.894246446
Atomization free energy at 298.15 K (kcal/mol): -1717.882443598