Molecule SMILES: CC1(CO)CNC1=O
Rotational constants A, B, C (GHz): 2.73125, 1.96526, 1.58503
Dipole moment mu (Debye): 4.0848
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 883.3658
Zero-point vibrational energy (Hartree): 0.142017
Internal energy at 0 K (Hartree): -401.021517
Internal energy at 298.15 K (Hartree): -401.013228
Enthalpy at 298.15 K (Hartree): -401.012284
Free energy at 298.15 K (Hartree): -401.053929
Heat capacity at 298.15 K (cal/mol K): 30.479
Atomization energy at 0 K (kcal/mol): -1614.0667271291
Atomization energy at 298.15 K (kcal/mol): -1623.973839221
Atomization enthalpy at 298.15 K (kcal/mol): -1633.457382738
Atomization free energy at 298.15 K (kcal/mol): -1500.39911936