Molecule SMILES: CC1=C(C=O)C2NC2C1
Rotational constants A, B, C (GHz): 2.19139, 1.66798, 1.02499
Dipole moment mu (Debye): 3.7689
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1163.7292
Zero-point vibrational energy (Hartree): 0.147832
Internal energy at 0 K (Hartree): -401.953097
Internal energy at 298.15 K (Hartree): -401.944845
Enthalpy at 298.15 K (Hartree): -401.9439
Free energy at 298.15 K (Hartree): -401.985954
Heat capacity at 298.15 K (cal/mol K): 31.111
Atomization energy at 0 K (kcal/mol): -1803.9603631641
Atomization energy at 298.15 K (kcal/mol): -1814.780500851
Atomization enthalpy at 298.15 K (kcal/mol): -1824.855785355
Atomization free energy at 298.15 K (kcal/mol): -1681.700902167