Molecule SMILES: CC1(CN(C1)C(=O)N)C
Rotational constants A, B, C (GHz): 3.43136, 0.96605, 0.91746
Dipole moment mu (Debye): 3.7608
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1390.8495
Zero-point vibrational energy (Hartree): 0.182141
Internal energy at 0 K (Hartree): -420.443712
Internal energy at 298.15 K (Hartree): -420.433885
Enthalpy at 298.15 K (Hartree): -420.43294
Free energy at 298.15 K (Hartree): -420.478514
Heat capacity at 298.15 K (cal/mol K): 36.72
Atomization energy at 0 K (kcal/mol): -1962.5362800271
Atomization energy at 298.15 K (kcal/mol): -1975.033121762
Atomization enthalpy at 298.15 K (kcal/mol): -1986.887394281
Atomization free energy at 298.15 K (kcal/mol): -1821.1327744581