Molecule SMILES: CN(C)C1=NCCC1=O
Rotational constants A, B, C (GHz): 2.61275, 1.46741, 0.96872
Dipole moment mu (Debye): 0.7147
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 1227.3497
Zero-point vibrational energy (Hartree): 0.159212
Internal energy at 0 K (Hartree): -419.240669
Internal energy at 298.15 K (Hartree): -419.231285
Enthalpy at 298.15 K (Hartree): -419.230341
Free energy at 298.15 K (Hartree): -419.275444
Heat capacity at 298.15 K (cal/mol K): 33.249
Atomization energy at 0 K (kcal/mol): -1835.467590054
Atomization energy at 298.15 K (kcal/mol): -1846.4653127881
Atomization enthalpy at 298.15 K (kcal/mol): -1857.134220806
Atomization free energy at 298.15 K (kcal/mol): -1707.418103514