Molecule SMILES: CN1C2CCC(O)C12
Rotational constants A, B, C (GHz): 2.71914, 2.22316, 1.74045
Dipole moment mu (Debye): 2.4588
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 855.916
Zero-point vibrational energy (Hartree): 0.166528
Internal energy at 0 K (Hartree): -365.035134
Internal energy at 298.15 K (Hartree): -365.027246
Enthalpy at 298.15 K (Hartree): -365.026302
Free energy at 298.15 K (Hartree): -365.067224
Heat capacity at 298.15 K (cal/mol K): 29.962
Atomization energy at 0 K (kcal/mol): -1758.9447500311
Atomization energy at 298.15 K (kcal/mol): -1770.881226229
Atomization enthalpy at 298.15 K (kcal/mol): -1781.550761756
Atomization free energy at 298.15 K (kcal/mol): -1631.960146264