Molecule SMILES: CC1(CN1C=O)C(N)=O
Rotational constants A, B, C (GHz): 3.33968, 1.09264, 0.94951
Dipole moment mu (Debye): 1.5342
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1235.5799
Zero-point vibrational energy (Hartree): 0.13432
Internal energy at 0 K (Hartree): -455.177571
Internal energy at 298.15 K (Hartree): -455.168163
Enthalpy at 298.15 K (Hartree): -455.167219
Free energy at 298.15 K (Hartree): -455.211984
Heat capacity at 298.15 K (cal/mol K): 33.898
Atomization energy at 0 K (kcal/mol): -1659.5397943231
Atomization energy at 298.15 K (kcal/mol): -1668.744723844
Atomization enthalpy at 298.15 K (kcal/mol): -1678.227639852
Atomization free energy at 298.15 K (kcal/mol): -1544.378087625