Molecule SMILES: CC12CN1C(C2)C(N)=O
Rotational constants A, B, C (GHz): 3.20381, 1.12739, 1.0898
Dipole moment mu (Debye): 3.3001
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1210.8
Zero-point vibrational energy (Hartree): 0.15924
Internal energy at 0 K (Hartree): -419.207026
Internal energy at 298.15 K (Hartree): -419.198135
Enthalpy at 298.15 K (Hartree): -419.19719
Free energy at 298.15 K (Hartree): -419.241054
Heat capacity at 298.15 K (cal/mol K): 33.669
Atomization energy at 0 K (kcal/mol): -1814.356304767
Atomization energy at 298.15 K (kcal/mol): -1825.663389438
Atomization enthalpy at 298.15 K (kcal/mol): -1836.331669947
Atomization free energy at 298.15 K (kcal/mol): -1685.8380690041