Molecule SMILES: CC1C2C1C(=O)N2C
Rotational constants A, B, C (GHz): 2.79481, 2.05749, 1.74284
Dipole moment mu (Debye): 3.6797
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 857.1228
Zero-point vibrational energy (Hartree): 0.141837
Internal energy at 0 K (Hartree): -363.857628
Internal energy at 298.15 K (Hartree): -363.849725
Enthalpy at 298.15 K (Hartree): -363.848781
Free energy at 298.15 K (Hartree): -363.889696
Heat capacity at 298.15 K (cal/mol K): 29.027
Atomization energy at 0 K (kcal/mol): -1647.900757391
Atomization energy at 298.15 K (kcal/mol): -1658.050715466
Atomization enthalpy at 298.15 K (kcal/mol): -1667.534258983
Atomization free energy at 298.15 K (kcal/mol): -1534.2733101981