Molecule SMILES: CC1CNC=C1C(C)=O
Rotational constants A, B, C (GHz): 2.48798, 1.37371, 0.93603
Dipole moment mu (Debye): 4.2658
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1271.4986
Zero-point vibrational energy (Hartree): 0.170955
Internal energy at 0 K (Hartree): -403.186486
Internal energy at 298.15 K (Hartree): -403.177141
Enthalpy at 298.15 K (Hartree): -403.176197
Free energy at 298.15 K (Hartree): -403.220802
Heat capacity at 298.15 K (cal/mol K): 34.575
Atomization energy at 0 K (kcal/mol): -1950.071441251
Atomization energy at 298.15 K (kcal/mol): -1961.9828170891
Atomization enthalpy at 298.15 K (kcal/mol): -1973.244721112
Atomization free energy at 298.15 K (kcal/mol): -1815.356554113