Molecule SMILES: CN1CC23CC(C)(O2)C13
Rotational constants A, B, C (GHz): 3.23286, 1.39425, 1.19028
Dipole moment mu (Debye): 2.2953
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1131.7898
Zero-point vibrational energy (Hartree): 0.168672
Internal energy at 0 K (Hartree): -403.003532
Internal energy at 298.15 K (Hartree): -402.995147
Enthalpy at 298.15 K (Hartree): -402.994203
Free energy at 298.15 K (Hartree): -403.035869
Heat capacity at 298.15 K (cal/mol K): 33.257
Atomization energy at 0 K (kcal/mol): -1835.266159665
Atomization energy at 298.15 K (kcal/mol): -1847.779944143
Atomization enthalpy at 298.15 K (kcal/mol): -1859.041848166
Atomization free energy at 298.15 K (kcal/mol): -1699.309432216