Molecule SMILES: COC(C)C1C2CN1C2
Rotational constants A, B, C (GHz): 3.43077, 1.03895, 0.93802
Dipole moment mu (Debye): 1.4183
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1364.9826
Zero-point vibrational energy (Hartree): 0.193935
Internal energy at 0 K (Hartree): -404.252743
Internal energy at 298.15 K (Hartree): -404.243529
Enthalpy at 298.15 K (Hartree): -404.242585
Free energy at 298.15 K (Hartree): -404.287394
Heat capacity at 298.15 K (cal/mol K): 34.372
Atomization energy at 0 K (kcal/mol): -1991.3056851501
Atomization energy at 298.15 K (kcal/mol): -2005.0763701551
Atomization enthalpy at 298.15 K (kcal/mol): -2017.524266188
Atomization free energy at 298.15 K (kcal/mol): -1843.430051755