Molecule SMILES: O=CC12NC1C1OC21
Rotational constants A, B, C (GHz): 4.44475, 1.8329, 1.53741
Dipole moment mu (Debye): 3.1593
Isotropic polarizability alpha (Bohr^3): 59.98
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 795.4051
Zero-point vibrational energy (Hartree): 0.094153
Internal energy at 0 K (Hartree): -398.498517
Internal energy at 298.15 K (Hartree): -398.492156
Enthalpy at 298.15 K (Hartree): -398.491212
Free energy at 298.15 K (Hartree): -398.529086
Heat capacity at 298.15 K (cal/mol K): 24.163
Atomization energy at 0 K (kcal/mol): -1286.564759957
Atomization energy at 298.15 K (kcal/mol): -1294.127498425
Atomization enthalpy at 298.15 K (kcal/mol): -1301.239057922
Atomization free energy at 298.15 K (kcal/mol): -1198.482576645