Molecule SMILES: CC12C3C4CC(C1O4)N23
Rotational constants A, B, C (GHz): 3.4204, 1.8438, 1.68884
Dipole moment mu (Debye): 0.2457
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 878.8089
Zero-point vibrational energy (Hartree): 0.150577
Internal energy at 0 K (Hartree): -401.918473
Internal energy at 298.15 K (Hartree): -401.912105
Enthalpy at 298.15 K (Hartree): -401.911161
Free energy at 298.15 K (Hartree): -401.948871
Heat capacity at 298.15 K (cal/mol K): 26.861
Atomization energy at 0 K (kcal/mol): -1782.2334915481
Atomization energy at 298.15 K (kcal/mol): -1794.2358561911
Atomization enthalpy at 298.15 K (kcal/mol): -1804.311768204
Atomization free energy at 298.15 K (kcal/mol): -1658.4309859201