Molecule SMILES: COC1CN2CC2(C)C1
Rotational constants A, B, C (GHz): 3.60929, 1.11934, 1.05331
Dipole moment mu (Debye): 1.5478
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1272.3081
Zero-point vibrational energy (Hartree): 0.194315
Internal energy at 0 K (Hartree): -404.329434
Internal energy at 298.15 K (Hartree): -404.32039
Enthalpy at 298.15 K (Hartree): -404.319446
Free energy at 298.15 K (Hartree): -404.362832
Heat capacity at 298.15 K (cal/mol K): 34.821
Atomization energy at 0 K (kcal/mol): -2039.429977869
Atomization energy at 298.15 K (kcal/mol): -2053.307339404
Atomization enthalpy at 298.15 K (kcal/mol): -2065.755235437
Atomization free energy at 298.15 K (kcal/mol): -1890.7680756971