Molecule SMILES: COC1(C)CN2CCC12
Rotational constants A, B, C (GHz): 2.829, 1.33248, 1.20068
Dipole moment mu (Debye): 1.3824
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1174.9106
Zero-point vibrational energy (Hartree): 0.193742
Internal energy at 0 K (Hartree): -404.293738
Internal energy at 298.15 K (Hartree): -404.284649
Enthalpy at 298.15 K (Hartree): -404.283705
Free energy at 298.15 K (Hartree): -404.327559
Heat capacity at 298.15 K (cal/mol K): 34.744
Atomization energy at 0 K (kcal/mol): -2017.0304166051
Atomization energy at 298.15 K (kcal/mol): -2030.879540235
Atomization enthalpy at 298.15 K (kcal/mol): -2043.327436268
Atomization free energy at 298.15 K (kcal/mol): -1868.63395074