Molecule SMILES: O=CN1CC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.34646, 1.35349, 0.9083
Dipole moment mu (Debye): 2.4335
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): -0.0745
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1184.7089
Zero-point vibrational energy (Hartree): 0.08773
Internal energy at 0 K (Hartree): -452.765267
Internal energy at 298.15 K (Hartree): -452.757016
Enthalpy at 298.15 K (Hartree): -452.756072
Free energy at 298.15 K (Hartree): -452.799323
Heat capacity at 298.15 K (cal/mol K): 28.208
Atomization energy at 0 K (kcal/mol): -1401.500563415
Atomization energy at 298.15 K (kcal/mol): -1407.877309873
Atomization enthalpy at 298.15 K (kcal/mol): -1414.988241861
Atomization free energy at 298.15 K (kcal/mol): -1312.856759548