Molecule SMILES: O=C1OC=NC2CC12
Rotational constants A, B, C (GHz): 3.60925, 2.42557, 1.63305
Dipole moment mu (Debye): 2.6066
Isotropic polarizability alpha (Bohr^3): 58.83
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 745.4708
Zero-point vibrational energy (Hartree): 0.097415
Internal energy at 0 K (Hartree): -398.630354
Internal energy at 298.15 K (Hartree): -398.624362
Enthalpy at 298.15 K (Hartree): -398.623418
Free energy at 298.15 K (Hartree): -398.660534
Heat capacity at 298.15 K (cal/mol K): 22.911
Atomization energy at 0 K (kcal/mol): -1369.2936639901
Atomization energy at 298.15 K (kcal/mol): -1377.087953279
Atomization enthalpy at 298.15 K (kcal/mol): -1384.199512776
Atomization free energy at 298.15 K (kcal/mol): -1280.967379677