Molecule SMILES: CC1NC1C(=O)N(C)C
Rotational constants A, B, C (GHz): 2.81668, 1.06779, 0.97825
Dipole moment mu (Debye): 4.6011
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1355.3613
Zero-point vibrational energy (Hartree): 0.181307
Internal energy at 0 K (Hartree): -420.406092
Internal energy at 298.15 K (Hartree): -420.395624
Enthalpy at 298.15 K (Hartree): -420.39468
Free energy at 298.15 K (Hartree): -420.442471
Heat capacity at 298.15 K (cal/mol K): 36.844
Atomization energy at 0 K (kcal/mol): -1938.929391447
Atomization energy at 298.15 K (kcal/mol): -1951.023999913
Atomization enthalpy at 298.15 K (kcal/mol): -1962.878899941
Atomization free energy at 298.15 K (kcal/mol): -1798.515467571