Molecule SMILES: CNC(=O)NC1CC1C
Rotational constants A, B, C (GHz): 3.64403, 0.87912, 0.81587
Dipole moment mu (Debye): 3.3942
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1518.8823
Zero-point vibrational energy (Hartree): 0.181785
Internal energy at 0 K (Hartree): -420.433905
Internal energy at 298.15 K (Hartree): -420.42336
Enthalpy at 298.15 K (Hartree): -420.422416
Free energy at 298.15 K (Hartree): -420.47043
Heat capacity at 298.15 K (cal/mol K): 37.331
Atomization energy at 0 K (kcal/mol): -1956.382299264
Atomization energy at 298.15 K (kcal/mol): -1968.428589537
Atomization enthalpy at 298.15 K (kcal/mol): -1980.283489565
Atomization free energy at 298.15 K (kcal/mol): -1816.059991702