Molecule SMILES: COC1C(C)C1N1CC1
Rotational constants A, B, C (GHz): 2.34723, 1.29938, 1.09162
Dipole moment mu (Debye): 1.6457
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1258.1489
Zero-point vibrational energy (Hartree): 0.192623
Internal energy at 0 K (Hartree): -404.277726
Internal energy at 298.15 K (Hartree): -404.267692
Enthalpy at 298.15 K (Hartree): -404.266748
Free energy at 298.15 K (Hartree): -404.313414
Heat capacity at 298.15 K (cal/mol K): 36.294
Atomization energy at 0 K (kcal/mol): -2006.982742497
Atomization energy at 298.15 K (kcal/mol): -2020.2388701221
Atomization enthalpy at 298.15 K (kcal/mol): -2032.686766155
Atomization free energy at 298.15 K (kcal/mol): -1859.7578359351