Molecule SMILES: CC1(CNC(=O)N1C)C
Rotational constants A, B, C (GHz): 2.38167, 1.56374, 1.20448
Dipole moment mu (Debye): 3.954
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1130.7685
Zero-point vibrational energy (Hartree): 0.183033
Internal energy at 0 K (Hartree): -420.470447
Internal energy at 298.15 K (Hartree): -420.460959
Enthalpy at 298.15 K (Hartree): -420.460015
Free energy at 298.15 K (Hartree): -420.504094
Heat capacity at 298.15 K (cal/mol K): 35.952
Atomization energy at 0 K (kcal/mol): -1979.312733142
Atomization energy at 298.15 K (kcal/mol): -1992.022300428
Atomization enthalpy at 298.15 K (kcal/mol): -2003.877200456
Atomization free energy at 298.15 K (kcal/mol): -1837.184454678