Molecule SMILES: CC(=NO)CC(=O)N
Rotational constants A, B, C (GHz): 3.93365, 1.21168, 1.06375
Dipole moment mu (Debye): 3.033
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1107.8761
Zero-point vibrational energy (Hartree): 0.128252
Internal energy at 0 K (Hartree): -417.059279
Internal energy at 298.15 K (Hartree): -417.049833
Enthalpy at 298.15 K (Hartree): -417.048889
Free energy at 298.15 K (Hartree): -417.095303
Heat capacity at 298.15 K (cal/mol K): 32.585
Atomization energy at 0 K (kcal/mol): -1489.1585506431
Atomization energy at 298.15 K (kcal/mol): -1497.450454569
Atomization enthalpy at 298.15 K (kcal/mol): -1506.341002081
Atomization free energy at 298.15 K (kcal/mol): -1384.1348793491