Molecule SMILES: CC1(O)CC1NC(N)=O
Rotational constants A, B, C (GHz): 3.13939, 1.02665, 0.94371
Dipole moment mu (Debye): 4.2767
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1315.2832
Zero-point vibrational energy (Hartree): 0.15783
Internal energy at 0 K (Hartree): -456.36706
Internal energy at 298.15 K (Hartree): -456.357146
Enthalpy at 298.15 K (Hartree): -456.356202
Free energy at 298.15 K (Hartree): -456.401893
Heat capacity at 298.15 K (cal/mol K): 37.077
Atomization energy at 0 K (kcal/mol): -1778.10322731
Atomization energy at 298.15 K (kcal/mol): -1788.7677427651
Atomization enthalpy at 298.15 K (kcal/mol): -1799.436650783
Atomization free energy at 298.15 K (kcal/mol): -1649.83411262