Molecule SMILES: CN1CC23CC(O2)C13
Rotational constants A, B, C (GHz): 4.95679, 1.77166, 1.67382
Dipole moment mu (Debye): 2.4842
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 838.4504
Zero-point vibrational energy (Hartree): 0.141264
Internal energy at 0 K (Hartree): -363.702624
Internal energy at 298.15 K (Hartree): -363.695919
Enthalpy at 298.15 K (Hartree): -363.694974
Free energy at 298.15 K (Hartree): -363.733052
Heat capacity at 298.15 K (cal/mol K): 26.888
Atomization energy at 0 K (kcal/mol): -1550.634352355
Atomization energy at 298.15 K (kcal/mol): -1561.536066212
Atomization enthalpy at 298.15 K (kcal/mol): -1571.01898222
Atomization free energy at 298.15 K (kcal/mol): -1435.977790402