Molecule SMILES: CNC(=O)N1CC=CC1
Rotational constants A, B, C (GHz): 4.09395, 1.05606, 0.85519
Dipole moment mu (Debye): 3.7067
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1348.9512
Zero-point vibrational energy (Hartree): 0.160092
Internal energy at 0 K (Hartree): -419.25161
Internal energy at 298.15 K (Hartree): -419.242354
Enthalpy at 298.15 K (Hartree): -419.24141
Free energy at 298.15 K (Hartree): -419.286551
Heat capacity at 298.15 K (cal/mol K): 32.788
Atomization energy at 0 K (kcal/mol): -1842.333166023
Atomization energy at 298.15 K (kcal/mol): -1853.411209909
Atomization enthalpy at 298.15 K (kcal/mol): -1864.080117927
Atomization free energy at 298.15 K (kcal/mol): -1714.387845977