Molecule SMILES: CC(=O)C12C3C4C1N4C23
Rotational constants A, B, C (GHz): 3.90706, 1.39999, 1.20668
Dipole moment mu (Debye): 2.3343
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1027.7429
Zero-point vibrational energy (Hartree): 0.122714
Internal energy at 0 K (Hartree): -400.643086
Internal energy at 298.15 K (Hartree): -400.635472
Enthalpy at 298.15 K (Hartree): -400.634528
Free energy at 298.15 K (Hartree): -400.675769
Heat capacity at 298.15 K (cal/mol K): 28.526
Atomization energy at 0 K (kcal/mol): -1609.768290479
Atomization energy at 298.15 K (kcal/mol): -1619.21167342
Atomization enthalpy at 298.15 K (kcal/mol): -1628.101593423
Atomization free energy at 298.15 K (kcal/mol): -1500.770604688