Molecule SMILES: CC1OCC1(C)N1CC1
Rotational constants A, B, C (GHz): 2.76395, 1.23981, 1.11
Dipole moment mu (Debye): 2.4314
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1231.1002
Zero-point vibrational energy (Hartree): 0.192603
Internal energy at 0 K (Hartree): -404.297687
Internal energy at 298.15 K (Hartree): -404.288126
Enthalpy at 298.15 K (Hartree): -404.287182
Free energy at 298.15 K (Hartree): -404.332703
Heat capacity at 298.15 K (cal/mol K): 35.947
Atomization energy at 0 K (kcal/mol): -2019.5084496461
Atomization energy at 298.15 K (kcal/mol): -2033.061389028
Atomization enthalpy at 298.15 K (kcal/mol): -2045.509285061
Atomization free energy at 298.15 K (kcal/mol): -1871.861857036