Molecule SMILES: CNC(CC(C)=O)C#N
Rotational constants A, B, C (GHz): 2.62129, 0.99632, 0.75915
Dipole moment mu (Debye): 3.6339
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1501.4833
Zero-point vibrational energy (Hartree): 0.156737
Internal energy at 0 K (Hartree): -419.231792
Internal energy at 298.15 K (Hartree): -419.22126
Enthalpy at 298.15 K (Hartree): -419.220315
Free energy at 298.15 K (Hartree): -419.268425
Heat capacity at 298.15 K (cal/mol K): 36.251
Atomization energy at 0 K (kcal/mol): -1829.897192661
Atomization energy at 298.15 K (kcal/mol): -1840.174535063
Atomization enthalpy at 298.15 K (kcal/mol): -1850.842815572
Atomization free energy at 298.15 K (kcal/mol): -1703.013617843