Molecule SMILES: CC(=NO)C(=O)NC
Rotational constants A, B, C (GHz): 3.78741, 1.3202, 0.99105
Dipole moment mu (Debye): 3.2795
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1147.9676
Zero-point vibrational energy (Hartree): 0.128485
Internal energy at 0 K (Hartree): -417.057766
Internal energy at 298.15 K (Hartree): -417.048335
Enthalpy at 298.15 K (Hartree): -417.04739
Free energy at 298.15 K (Hartree): -417.092636
Heat capacity at 298.15 K (cal/mol K): 32.091
Atomization energy at 0 K (kcal/mol): -1488.2091295261
Atomization energy at 298.15 K (kcal/mol): -1496.510446087
Atomization enthalpy at 298.15 K (kcal/mol): -1505.40036609
Atomization free energy at 298.15 K (kcal/mol): -1382.461312846