Molecule SMILES: CNC(=O)N(C)C1CC1
Rotational constants A, B, C (GHz): 3.8049, 0.94161, 0.81291
Dipole moment mu (Debye): 3.6247
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1480.158
Zero-point vibrational energy (Hartree): 0.181724
Internal energy at 0 K (Hartree): -420.418667
Internal energy at 298.15 K (Hartree): -420.408234
Enthalpy at 298.15 K (Hartree): -420.40729
Free energy at 298.15 K (Hartree): -420.454801
Heat capacity at 298.15 K (cal/mol K): 36.971
Atomization energy at 0 K (kcal/mol): -1946.820317122
Atomization energy at 298.15 K (kcal/mol): -1958.936888403
Atomization enthalpy at 298.15 K (kcal/mol): -1970.791788431
Atomization free energy at 298.15 K (kcal/mol): -1806.252653541