Molecule SMILES: CC(=NO)C(=O)N
Rotational constants A, B, C (GHz): 4.76954, 2.01437, 1.42869
Dipole moment mu (Debye): 3.3526
Isotropic polarizability alpha (Bohr^3): 54.53
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 792.723
Zero-point vibrational energy (Hartree): 0.100061
Internal energy at 0 K (Hartree): -377.773452
Internal energy at 298.15 K (Hartree): -377.765448
Enthalpy at 298.15 K (Hartree): -377.764504
Free energy at 298.15 K (Hartree): -377.805944
Heat capacity at 298.15 K (cal/mol K): 27.696
Atomization energy at 0 K (kcal/mol): -1213.9902065621
Atomization energy at 298.15 K (kcal/mol): -1220.520692725
Atomization enthalpy at 298.15 K (kcal/mol): -1227.632879731
Atomization free energy at 298.15 K (kcal/mol): -1129.2482536571