Molecule SMILES: CC1(CO)NC1(C)C#N
Rotational constants A, B, C (GHz): 1.89981, 1.81634, 1.10833
Dipole moment mu (Debye): 3.1488
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1145.9158
Zero-point vibrational energy (Hartree): 0.157707
Internal energy at 0 K (Hartree): -419.202555
Internal energy at 298.15 K (Hartree): -419.192666
Enthalpy at 298.15 K (Hartree): -419.191722
Free energy at 298.15 K (Hartree): -419.236802
Heat capacity at 298.15 K (cal/mol K): 36.317
Atomization energy at 0 K (kcal/mol): -1811.5507120281
Atomization energy at 298.15 K (kcal/mol): -1822.231542717
Atomization enthalpy at 298.15 K (kcal/mol): -1832.900450735
Atomization free energy at 298.15 K (kcal/mol): -1683.1699007361