Molecule SMILES: COCC1CC2(C)NC12
Rotational constants A, B, C (GHz): 4.79744, 0.80022, 0.75874
Dipole moment mu (Debye): 1.5762
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1604.184
Zero-point vibrational energy (Hartree): 0.19335
Internal energy at 0 K (Hartree): -404.296881
Internal energy at 298.15 K (Hartree): -404.287212
Enthalpy at 298.15 K (Hartree): -404.286268
Free energy at 298.15 K (Hartree): -404.331706
Heat capacity at 298.15 K (cal/mol K): 35.705
Atomization energy at 0 K (kcal/mol): -2019.0026773921
Atomization energy at 298.15 K (kcal/mol): -2032.4878458021
Atomization enthalpy at 298.15 K (kcal/mol): -2044.935741835
Atomization free energy at 298.15 K (kcal/mol): -1871.236230563