Molecule SMILES: CN1CC23CC(O2)C13C
Rotational constants A, B, C (GHz): 2.93831, 1.66922, 1.36934
Dipole moment mu (Debye): 2.5567
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1022.9189
Zero-point vibrational energy (Hartree): 0.168919
Internal energy at 0 K (Hartree): -402.992926
Internal energy at 298.15 K (Hartree): -402.984696
Enthalpy at 298.15 K (Hartree): -402.983752
Free energy at 298.15 K (Hartree): -403.024932
Heat capacity at 298.15 K (cal/mol K): 33.085
Atomization energy at 0 K (kcal/mol): -1828.610799211
Atomization energy at 298.15 K (kcal/mol): -1841.221847584
Atomization enthalpy at 298.15 K (kcal/mol): -1852.483751607
Atomization free energy at 298.15 K (kcal/mol): -1692.446366283