Molecule SMILES: CN(C)C1C2NC1C2=O
Rotational constants A, B, C (GHz): 3.85657, 1.11478, 0.9963
Dipole moment mu (Debye): 2.1331
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1232.1277
Zero-point vibrational energy (Hartree): 0.15893
Internal energy at 0 K (Hartree): -419.122754
Internal energy at 298.15 K (Hartree): -419.11411
Enthalpy at 298.15 K (Hartree): -419.113166
Free energy at 298.15 K (Hartree): -419.156155
Heat capacity at 298.15 K (cal/mol K): 32.535
Atomization energy at 0 K (kcal/mol): -1761.474866319
Atomization energy at 298.15 K (kcal/mol): -1772.936945713
Atomization enthalpy at 298.15 K (kcal/mol): -1783.605853731
Atomization free energy at 298.15 K (kcal/mol): -1632.563182413