Molecule SMILES: CC(=O)C(=N)N(C)C
Rotational constants A, B, C (GHz): 3.08681, 1.56867, 1.28725
Dipole moment mu (Debye): 3.3427
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1027.7539
Zero-point vibrational energy (Hartree): 0.151196
Internal energy at 0 K (Hartree): -381.133948
Internal energy at 298.15 K (Hartree): -381.124062
Enthalpy at 298.15 K (Hartree): -381.123118
Free energy at 298.15 K (Hartree): -381.169536
Heat capacity at 298.15 K (cal/mol K): 33.522
Atomization energy at 0 K (kcal/mol): -1672.347253013
Atomization energy at 298.15 K (kcal/mol): -1682.140785976
Atomization enthalpy at 298.15 K (kcal/mol): -1692.217325498
Atomization free energy at 298.15 K (kcal/mol): -1553.935049695