Molecule SMILES: CC(=O)C1(CN1)C(N)=O
Rotational constants A, B, C (GHz): 2.32929, 1.59438, 1.07908
Dipole moment mu (Debye): 1.9235
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1116.007
Zero-point vibrational energy (Hartree): 0.134989
Internal energy at 0 K (Hartree): -455.179357
Internal energy at 298.15 K (Hartree): -455.170115
Enthalpy at 298.15 K (Hartree): -455.169171
Free energy at 298.15 K (Hartree): -455.213773
Heat capacity at 298.15 K (cal/mol K): 33.663
Atomization energy at 0 K (kcal/mol): -1660.660525397
Atomization energy at 298.15 K (kcal/mol): -1669.969621412
Atomization enthalpy at 298.15 K (kcal/mol): -1679.45253742
Atomization free energy at 298.15 K (kcal/mol): -1545.500701226