Molecule SMILES: CNC(=O)C1NC1(C)C
Rotational constants A, B, C (GHz): 3.3409, 0.92799, 0.86407
Dipole moment mu (Debye): 4.5775
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1473.8876
Zero-point vibrational energy (Hartree): 0.180892
Internal energy at 0 K (Hartree): -420.422326
Internal energy at 298.15 K (Hartree): -420.411774
Enthalpy at 298.15 K (Hartree): -420.410829
Free energy at 298.15 K (Hartree): -420.45829
Heat capacity at 298.15 K (cal/mol K): 37.888
Atomization energy at 0 K (kcal/mol): -1949.116372553
Atomization energy at 298.15 K (kcal/mol): -1961.158270263
Atomization enthalpy at 298.15 K (kcal/mol): -1973.012542782
Atomization free energy at 298.15 K (kcal/mol): -1808.442032442