Molecule SMILES: COCC12CC(C)C1N2
Rotational constants A, B, C (GHz): 4.13654, 0.87569, 0.80573
Dipole moment mu (Debye): 0.8698
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1535.4802
Zero-point vibrational energy (Hartree): 0.193438
Internal energy at 0 K (Hartree): -404.299691
Internal energy at 298.15 K (Hartree): -404.290031
Enthalpy at 298.15 K (Hartree): -404.289087
Free energy at 298.15 K (Hartree): -404.334577
Heat capacity at 298.15 K (cal/mol K): 35.565
Atomization energy at 0 K (kcal/mol): -2020.7659776821
Atomization energy at 298.15 K (kcal/mol): -2034.2567936731
Atomization enthalpy at 298.15 K (kcal/mol): -2046.704689706
Atomization free energy at 298.15 K (kcal/mol): -1873.0378089021