Molecule SMILES: COC12CC1(C)N(C)C2
Rotational constants A, B, C (GHz): 2.81789, 1.24587, 1.06322
Dipole moment mu (Debye): 0.5731
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1266.3325
Zero-point vibrational energy (Hartree): 0.191968
Internal energy at 0 K (Hartree): -404.288374
Internal energy at 298.15 K (Hartree): -404.278483
Enthalpy at 298.15 K (Hartree): -404.277539
Free energy at 298.15 K (Hartree): -404.322778
Heat capacity at 298.15 K (cal/mol K): 36.943
Atomization energy at 0 K (kcal/mol): -2013.664458329
Atomization energy at 298.15 K (kcal/mol): -2027.010319741
Atomization enthalpy at 298.15 K (kcal/mol): -2039.458215774
Atomization free energy at 298.15 K (kcal/mol): -1865.6338302111