Molecule SMILES: CC1N2CC(O)C12CO
Rotational constants A, B, C (GHz): 2.2825, 1.40876, 1.18883
Dipole moment mu (Debye): 1.3133
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1155.7212
Zero-point vibrational energy (Hartree): 0.170172
Internal energy at 0 K (Hartree): -440.23137
Internal energy at 298.15 K (Hartree): -440.22196
Enthalpy at 298.15 K (Hartree): -440.221016
Free energy at 298.15 K (Hartree): -440.265331
Heat capacity at 298.15 K (cal/mol K): 35.326
Atomization energy at 0 K (kcal/mol): -1841.5607024441
Atomization energy at 298.15 K (kcal/mol): -1853.4306626881
Atomization enthalpy at 298.15 K (kcal/mol): -1864.692566711
Atomization free energy at 298.15 K (kcal/mol): -1706.367025939