Molecule SMILES: CC(C=O)(N=CN)C#N
Rotational constants A, B, C (GHz): 2.22877, 1.1592, 1.04002
Dipole moment mu (Debye): 5.309
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1244.7832
Zero-point vibrational energy (Hartree): 0.121237
Internal energy at 0 K (Hartree): -434.088988
Internal energy at 298.15 K (Hartree): -434.078866
Enthalpy at 298.15 K (Hartree): -434.077922
Free energy at 298.15 K (Hartree): -434.124536
Heat capacity at 298.15 K (cal/mol K): 35.137
Atomization energy at 0 K (kcal/mol): -1592.024845995
Atomization energy at 298.15 K (kcal/mol): -1599.893181346
Atomization enthalpy at 298.15 K (kcal/mol): -1608.783101349
Atomization free energy at 298.15 K (kcal/mol): -1484.208759651