Molecule SMILES: COC1(C)CCN2CC12
Rotational constants A, B, C (GHz): 2.82967, 1.32859, 1.24376
Dipole moment mu (Debye): 1.937
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1154.7407
Zero-point vibrational energy (Hartree): 0.19441
Internal energy at 0 K (Hartree): -404.321644
Internal energy at 298.15 K (Hartree): -404.312685
Enthalpy at 298.15 K (Hartree): -404.311741
Free energy at 298.15 K (Hartree): -404.354853
Heat capacity at 298.15 K (cal/mol K): 34.903
Atomization energy at 0 K (kcal/mol): -2034.5416827591
Atomization energy at 298.15 K (kcal/mol): -2048.4723825591
Atomization enthalpy at 298.15 K (kcal/mol): -2060.920278592
Atomization free energy at 298.15 K (kcal/mol): -1885.761181386