Molecule SMILES: O=CN1C(CC1=O)C#N
Rotational constants A, B, C (GHz): 2.4223, 1.40082, 0.96644
Dipole moment mu (Debye): 4.3077
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1139.6726
Zero-point vibrational energy (Hartree): 0.088382
Internal energy at 0 K (Hartree): -452.788567
Internal energy at 298.15 K (Hartree): -452.780438
Enthalpy at 298.15 K (Hartree): -452.779494
Free energy at 298.15 K (Hartree): -452.822145
Heat capacity at 298.15 K (cal/mol K): 27.98
Atomization energy at 0 K (kcal/mol): -1416.121523115
Atomization energy at 298.15 K (kcal/mol): -1422.574825671
Atomization enthalpy at 298.15 K (kcal/mol): -1429.685757659
Atomization free energy at 298.15 K (kcal/mol): -1327.177769946