Molecule SMILES: COCC(C)C1CN1C
Rotational constants A, B, C (GHz): 3.33642, 0.78448, 0.70901
Dipole moment mu (Debye): 1.3677
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1716.5328
Zero-point vibrational energy (Hartree): 0.215049
Internal energy at 0 K (Hartree): -405.505826
Internal energy at 298.15 K (Hartree): -405.494836
Enthalpy at 298.15 K (Hartree): -405.493892
Free energy at 298.15 K (Hartree): -405.542365
Heat capacity at 298.15 K (cal/mol K): 39.358
Atomization energy at 0 K (kcal/mol): -2149.7749254831
Atomization energy at 298.15 K (kcal/mol): -2164.2082599921
Atomization enthalpy at 298.15 K (kcal/mol): -2177.842148035
Atomization free energy at 298.15 K (kcal/mol): -1989.7130673081