Molecule SMILES: NC(=O)C1CCC(=N)O1
Rotational constants A, B, C (GHz): 3.1205, 1.27357, 1.04257
Dipole moment mu (Debye): 1.4008
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1147.1327
Zero-point vibrational energy (Hartree): 0.137346
Internal energy at 0 K (Hartree): -455.206378
Internal energy at 298.15 K (Hartree): -455.197974
Enthalpy at 298.15 K (Hartree): -455.19703
Free energy at 298.15 K (Hartree): -455.240197
Heat capacity at 298.15 K (cal/mol K): 31.266
Atomization energy at 0 K (kcal/mol): -1677.616446086
Atomization energy at 298.15 K (kcal/mol): -1687.451394643
Atomization enthalpy at 298.15 K (kcal/mol): -1696.934310651
Atomization free energy at 298.15 K (kcal/mol): -1562.0819990421