Molecule SMILES: CN1CC11CC(O)C1O
Rotational constants A, B, C (GHz): 2.39662, 1.46174, 1.3432
Dipole moment mu (Debye): 2.4755
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1086.0753
Zero-point vibrational energy (Hartree): 0.170384
Internal energy at 0 K (Hartree): -440.238669
Internal energy at 298.15 K (Hartree): -440.229871
Enthalpy at 298.15 K (Hartree): -440.228927
Free energy at 298.15 K (Hartree): -440.271855
Heat capacity at 298.15 K (cal/mol K): 34.208
Atomization energy at 0 K (kcal/mol): -1846.1408906351
Atomization energy at 298.15 K (kcal/mol): -1858.3948863871
Atomization enthalpy at 298.15 K (kcal/mol): -1869.65679041
Atomization free energy at 298.15 K (kcal/mol): -1710.4608946551