Molecule SMILES: CCN1CC11C2CC1O2
Rotational constants A, B, C (GHz): 4.13918, 1.06196, 0.97088
Dipole moment mu (Debye): 1.6709
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1289.3391
Zero-point vibrational energy (Hartree): 0.169871
Internal energy at 0 K (Hartree): -403.037213
Internal energy at 298.15 K (Hartree): -403.028827
Enthalpy at 298.15 K (Hartree): -403.027883
Free energy at 298.15 K (Hartree): -403.070344
Heat capacity at 298.15 K (cal/mol K): 32.36
Atomization energy at 0 K (kcal/mol): -1856.401290294
Atomization energy at 298.15 K (kcal/mol): -1868.914447263
Atomization enthalpy at 298.15 K (kcal/mol): -1880.176351286
Atomization free energy at 298.15 K (kcal/mol): -1720.942804991