Molecule SMILES: CC1C(CNC=O)N1C
Rotational constants A, B, C (GHz): 2.70883, 1.02114, 0.96694
Dipole moment mu (Debye): 2.8224
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1353.0895
Zero-point vibrational energy (Hartree): 0.181425
Internal energy at 0 K (Hartree): -420.398535
Internal energy at 298.15 K (Hartree): -420.388263
Enthalpy at 298.15 K (Hartree): -420.387319
Free energy at 298.15 K (Hartree): -420.434517
Heat capacity at 298.15 K (cal/mol K): 36.591
Atomization energy at 0 K (kcal/mol): -1934.187305934
Atomization energy at 298.15 K (kcal/mol): -1946.4049061641
Atomization enthalpy at 298.15 K (kcal/mol): -1958.259806192
Atomization free energy at 298.15 K (kcal/mol): -1793.5242609851