Molecule SMILES: CN(C)C1C2CN2C1=O
Rotational constants A, B, C (GHz): 2.57699, 1.53134, 1.08265
Dipole moment mu (Debye): 3.8662
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1144.6941
Zero-point vibrational energy (Hartree): 0.158428
Internal energy at 0 K (Hartree): -419.166211
Internal energy at 298.15 K (Hartree): -419.157425
Enthalpy at 298.15 K (Hartree): -419.156481
Free energy at 298.15 K (Hartree): -419.199659
Heat capacity at 298.15 K (cal/mol K): 32.741
Atomization energy at 0 K (kcal/mol): -1788.744524932
Atomization energy at 298.15 K (kcal/mol): -1800.117498048
Atomization enthalpy at 298.15 K (kcal/mol): -1810.786406066
Atomization free energy at 298.15 K (kcal/mol): -1659.862333949