Molecule SMILES: CNC(=O)CC1(C)CN1
Rotational constants A, B, C (GHz): 2.78755, 1.02666, 0.93586
Dipole moment mu (Debye): 2.4108
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1380.3292
Zero-point vibrational energy (Hartree): 0.181964
Internal energy at 0 K (Hartree): -420.418902
Internal energy at 298.15 K (Hartree): -420.408662
Enthalpy at 298.15 K (Hartree): -420.407718
Free energy at 298.15 K (Hartree): -420.454709
Heat capacity at 298.15 K (cal/mol K): 36.839
Atomization energy at 0 K (kcal/mol): -1946.967781737
Atomization energy at 298.15 K (kcal/mol): -1959.205462255
Atomization enthalpy at 298.15 K (kcal/mol): -1971.060362283
Atomization free energy at 298.15 K (kcal/mol): -1806.194922713