Molecule SMILES: CCC(=O)C(=N)N(C)C
Rotational constants A, B, C (GHz): 3.20081, 0.99772, 0.81056
Dipole moment mu (Debye): 2.7996
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1492.1476
Zero-point vibrational energy (Hartree): 0.180074
Internal energy at 0 K (Hartree): -420.424755
Internal energy at 298.15 K (Hartree): -420.413768
Enthalpy at 298.15 K (Hartree): -420.412824
Free energy at 298.15 K (Hartree): -420.461746
Heat capacity at 298.15 K (cal/mol K): 38.177
Atomization energy at 0 K (kcal/mol): -1950.640591914
Atomization energy at 298.15 K (kcal/mol): -1962.409523209
Atomization enthalpy at 298.15 K (kcal/mol): -1974.264423237
Atomization free energy at 298.15 K (kcal/mol): -1810.610703546