Molecule SMILES: CN(C)C1C2NC2C1=O
Rotational constants A, B, C (GHz): 2.52249, 1.43288, 1.16514
Dipole moment mu (Debye): 3.1302
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1137.0311
Zero-point vibrational energy (Hartree): 0.158216
Internal energy at 0 K (Hartree): -419.149626
Internal energy at 298.15 K (Hartree): -419.140594
Enthalpy at 298.15 K (Hartree): -419.13965
Free energy at 298.15 K (Hartree): -419.183697
Heat capacity at 298.15 K (cal/mol K): 33.282
Atomization energy at 0 K (kcal/mol): -1778.337288167
Atomization energy at 298.15 K (kcal/mol): -1789.5558940691
Atomization enthalpy at 298.15 K (kcal/mol): -1800.224802087
Atomization free energy at 298.15 K (kcal/mol): -1649.846035291