Molecule SMILES: N=C1OC2C3CC(O3)C12
Rotational constants A, B, C (GHz): 3.84724, 1.59273, 1.44864
Dipole moment mu (Debye): 3.7164
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 914.4565
Zero-point vibrational energy (Hartree): 0.126895
Internal energy at 0 K (Hartree): -437.852869
Internal energy at 298.15 K (Hartree): -437.846643
Enthalpy at 298.15 K (Hartree): -437.845699
Free energy at 298.15 K (Hartree): -437.883407
Heat capacity at 298.15 K (cal/mol K): 25.6
Atomization energy at 0 K (kcal/mol): -1604.733158263
Atomization energy at 298.15 K (kcal/mol): -1615.046896187
Atomization enthalpy at 298.15 K (kcal/mol): -1623.93681619
Atomization free energy at 298.15 K (kcal/mol): -1494.133441995