Molecule SMILES: CNC(C)(C=O)C#N
Rotational constants A, B, C (GHz): 2.51149, 1.76135, 1.38145
Dipole moment mu (Debye): 3.3792
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 964.4954
Zero-point vibrational energy (Hartree): 0.127884
Internal energy at 0 K (Hartree): -379.925449
Internal energy at 298.15 K (Hartree): -379.916146
Enthalpy at 298.15 K (Hartree): -379.915202
Free energy at 298.15 K (Hartree): -379.95972
Heat capacity at 298.15 K (cal/mol K): 32.01
Atomization energy at 0 K (kcal/mol): -1541.854873936
Atomization energy at 298.15 K (kcal/mol): -1550.2371391581
Atomization enthalpy at 298.15 K (kcal/mol): -1559.12768667
Atomization free energy at 298.15 K (kcal/mol): -1435.987203037