Molecule SMILES: CCN1C2CC(O)C12C
Rotational constants A, B, C (GHz): 2.17201, 1.36349, 1.18492
Dipole moment mu (Debye): 2.0774
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1228.8311
Zero-point vibrational energy (Hartree): 0.19245
Internal energy at 0 K (Hartree): -404.306395
Internal energy at 298.15 K (Hartree): -404.296554
Enthalpy at 298.15 K (Hartree): -404.29561
Free energy at 298.15 K (Hartree): -404.340841
Heat capacity at 298.15 K (cal/mol K): 37.116
Atomization energy at 0 K (kcal/mol): -2024.972798018
Atomization energy at 298.15 K (kcal/mol): -2038.3500348801
Atomization enthalpy at 298.15 K (kcal/mol): -2050.797930913
Atomization free energy at 298.15 K (kcal/mol): -1876.968525278