Molecule SMILES: CNC(=O)C1(C)NC1C
Rotational constants A, B, C (GHz): 2.17531, 1.3204, 1.06453
Dipole moment mu (Debye): 2.8708
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1277.0466
Zero-point vibrational energy (Hartree): 0.181455
Internal energy at 0 K (Hartree): -420.429751
Internal energy at 298.15 K (Hartree): -420.419326
Enthalpy at 298.15 K (Hartree): -420.418381
Free energy at 298.15 K (Hartree): -420.465192
Heat capacity at 298.15 K (cal/mol K): 37.539
Atomization energy at 0 K (kcal/mol): -1953.7756268781
Atomization energy at 298.15 K (kcal/mol): -1965.897218231
Atomization enthalpy at 298.15 K (kcal/mol): -1977.75149075
Atomization free energy at 298.15 K (kcal/mol): -1812.77309956