Molecule SMILES: COC1CCCN2CC12
Rotational constants A, B, C (GHz): 2.93989, 1.28085, 0.99251
Dipole moment mu (Debye): 1.9394
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1264.0113
Zero-point vibrational energy (Hartree): 0.195761
Internal energy at 0 K (Hartree): -404.317479
Internal energy at 298.15 K (Hartree): -404.308751
Enthalpy at 298.15 K (Hartree): -404.307807
Free energy at 298.15 K (Hartree): -404.35103
Heat capacity at 298.15 K (cal/mol K): 33.465
Atomization energy at 0 K (kcal/mol): -2031.9281077741
Atomization energy at 298.15 K (kcal/mol): -2046.003762153
Atomization enthalpy at 298.15 K (kcal/mol): -2058.451658186
Atomization free energy at 298.15 K (kcal/mol): -1883.362214479