Molecule SMILES: CC(=O)C1(CN1)C1CN1
Rotational constants A, B, C (GHz): 2.53462, 1.42435, 1.07394
Dipole moment mu (Debye): 1.8852
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1165.5013
Zero-point vibrational energy (Hartree): 0.159287
Internal energy at 0 K (Hartree): -419.17407
Internal energy at 298.15 K (Hartree): -419.165104
Enthalpy at 298.15 K (Hartree): -419.16416
Free energy at 298.15 K (Hartree): -419.208132
Heat capacity at 298.15 K (cal/mol K): 33.189
Atomization energy at 0 K (kcal/mol): -1793.676118163
Atomization energy at 298.15 K (kcal/mol): -1804.9361396591
Atomization enthalpy at 298.15 K (kcal/mol): -1815.605047677
Atomization free energy at 298.15 K (kcal/mol): -1665.1792177061