Molecule SMILES: COC1C(C)N2CC12C
Rotational constants A, B, C (GHz): 2.22178, 1.52088, 1.08117
Dipole moment mu (Debye): 1.7139
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1230.3096
Zero-point vibrational energy (Hartree): 0.192457
Internal energy at 0 K (Hartree): -404.30177
Internal energy at 298.15 K (Hartree): -404.291862
Enthalpy at 298.15 K (Hartree): -404.290918
Free energy at 298.15 K (Hartree): -404.336231
Heat capacity at 298.15 K (cal/mol K): 36.654
Atomization energy at 0 K (kcal/mol): -2022.070568893
Atomization energy at 298.15 K (kcal/mol): -2035.405762652
Atomization enthalpy at 298.15 K (kcal/mol): -2047.853658685
Atomization free energy at 298.15 K (kcal/mol): -1874.0757087881