Molecule SMILES: COCC1C2C3CN2C13
Rotational constants A, B, C (GHz): 5.65162, 0.86272, 0.85438
Dipole moment mu (Debye): 2.4805
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1435.057
Zero-point vibrational energy (Hartree): 0.170887
Internal energy at 0 K (Hartree): -403.028983
Internal energy at 298.15 K (Hartree): -403.020755
Enthalpy at 298.15 K (Hartree): -403.019811
Free energy at 298.15 K (Hartree): -403.062536
Heat capacity at 298.15 K (cal/mol K): 30.844
Atomization energy at 0 K (kcal/mol): -1851.236891224
Atomization energy at 298.15 K (kcal/mol): -1863.8491946151
Atomization enthalpy at 298.15 K (kcal/mol): -1875.111098638
Atomization free energy at 298.15 K (kcal/mol): -1716.0432147191