Molecule SMILES: CC1N2CC3CC1(O)C23
Rotational constants A, B, C (GHz): 2.27274, 1.99903, 1.47872
Dipole moment mu (Debye): 2.3441
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 982.041
Zero-point vibrational energy (Hartree): 0.171358
Internal energy at 0 K (Hartree): -403.086918
Internal energy at 298.15 K (Hartree): -403.078896
Enthalpy at 298.15 K (Hartree): -403.077951
Free energy at 298.15 K (Hartree): -403.118927
Heat capacity at 298.15 K (cal/mol K): 32.136
Atomization energy at 0 K (kcal/mol): -1887.5916251391
Atomization energy at 298.15 K (kcal/mol): -1900.333195384
Atomization enthalpy at 298.15 K (kcal/mol): -1911.594471898
Atomization free energy at 298.15 K (kcal/mol): -1751.429074738