Molecule SMILES: CC1N2CC(O)C12C
Rotational constants A, B, C (GHz): 2.2995, 2.23749, 1.76698
Dipole moment mu (Debye): 1.7354
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 893.9892
Zero-point vibrational energy (Hartree): 0.164498
Internal energy at 0 K (Hartree): -365.01995
Internal energy at 298.15 K (Hartree): -365.011444
Enthalpy at 298.15 K (Hartree): -365.0105
Free energy at 298.15 K (Hartree): -365.052206
Heat capacity at 298.15 K (cal/mol K): 32.175
Atomization energy at 0 K (kcal/mol): -1749.416653375
Atomization energy at 298.15 K (kcal/mol): -1760.965329011
Atomization enthalpy at 298.15 K (kcal/mol): -1771.634864538
Atomization free energy at 298.15 K (kcal/mol): -1622.536216102