Molecule SMILES: CNC1(CN(C1)C)C=O
Rotational constants A, B, C (GHz): 2.81822, 1.13083, 0.95079
Dipole moment mu (Debye): 1.7526
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 1331.4683
Zero-point vibrational energy (Hartree): 0.180782
Internal energy at 0 K (Hartree): -420.371658
Internal energy at 298.15 K (Hartree): -420.36173
Enthalpy at 298.15 K (Hartree): -420.360786
Free energy at 298.15 K (Hartree): -420.406486
Heat capacity at 298.15 K (cal/mol K): 36.043
Atomization energy at 0 K (kcal/mol): -1917.321746541
Atomization energy at 298.15 K (kcal/mol): -1929.7552098671
Atomization enthalpy at 298.15 K (kcal/mol): -1941.610109895
Atomization free energy at 298.15 K (kcal/mol): -1775.934556206