Molecule SMILES: CC(=O)N(C)C(=NC)N
Rotational constants A, B, C (GHz): 3.19378, 1.10732, 0.83971
Dipole moment mu (Debye): 1.1039
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1395.392
Zero-point vibrational energy (Hartree): 0.169459
Internal energy at 0 K (Hartree): -436.509319
Internal energy at 298.15 K (Hartree): -436.498895
Enthalpy at 298.15 K (Hartree): -436.497951
Free energy at 298.15 K (Hartree): -436.544907
Heat capacity at 298.15 K (cal/mol K): 37.468
Atomization energy at 0 K (kcal/mol): -1855.101091646
Atomization energy at 298.15 K (kcal/mol): -1866.334130255
Atomization enthalpy at 298.15 K (kcal/mol): -1877.596034278
Atomization free energy at 298.15 K (kcal/mol): -1720.568182118