Molecule SMILES: CC1CC2(CN12)C(N)=O
Rotational constants A, B, C (GHz): 3.79696, 1.12425, 1.00129
Dipole moment mu (Debye): 2.705
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1235.1936
Zero-point vibrational energy (Hartree): 0.159639
Internal energy at 0 K (Hartree): -419.20376
Internal energy at 298.15 K (Hartree): -419.194967
Enthalpy at 298.15 K (Hartree): -419.194022
Free energy at 298.15 K (Hartree): -419.237176
Heat capacity at 298.15 K (cal/mol K): 33.589
Atomization energy at 0 K (kcal/mol): -1812.306860373
Atomization energy at 298.15 K (kcal/mol): -1823.6754409261
Atomization enthalpy at 298.15 K (kcal/mol): -1834.3437214351
Atomization free energy at 298.15 K (kcal/mol): -1683.404589102