Molecule SMILES: CN1C2C3CC(O3)C12C
Rotational constants A, B, C (GHz): 2.35482, 2.03476, 1.45126
Dipole moment mu (Debye): 1.5752
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 989.3666
Zero-point vibrational energy (Hartree): 0.171003
Internal energy at 0 K (Hartree): -403.077167
Internal energy at 298.15 K (Hartree): -403.069099
Enthalpy at 298.15 K (Hartree): -403.068155
Free energy at 298.15 K (Hartree): -403.109416
Heat capacity at 298.15 K (cal/mol K): 31.838
Atomization energy at 0 K (kcal/mol): -1881.47278488
Atomization energy at 298.15 K (kcal/mol): -1894.1854897111
Atomization enthalpy at 298.15 K (kcal/mol): -1905.447393734
Atomization free energy at 298.15 K (kcal/mol): -1745.460836639