Molecule SMILES: CN1CC1C(O)C(N)=O
Rotational constants A, B, C (GHz): 2.98243, 1.12643, 0.88726
Dipole moment mu (Debye): 4.0718
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1311.086
Zero-point vibrational energy (Hartree): 0.157891
Internal energy at 0 K (Hartree): -456.340195
Internal energy at 298.15 K (Hartree): -456.330413
Enthalpy at 298.15 K (Hartree): -456.329468
Free energy at 298.15 K (Hartree): -456.375202
Heat capacity at 298.15 K (cal/mol K): 35.845
Atomization energy at 0 K (kcal/mol): -1761.2451980251
Atomization energy at 298.15 K (kcal/mol): -1771.992544668
Atomization enthalpy at 298.15 K (kcal/mol): -1782.660825177
Atomization free energy at 298.15 K (kcal/mol): -1633.085269901