Molecule SMILES: COCC(C)N=COC
Rotational constants A, B, C (GHz): 4.9059, 0.57615, 0.54156
Dipole moment mu (Debye): 2.4452
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 2099.8529
Zero-point vibrational energy (Hartree): 0.190542
Internal energy at 0 K (Hartree): -441.465427
Internal energy at 298.15 K (Hartree): -441.453914
Enthalpy at 298.15 K (Hartree): -441.45297
Free energy at 298.15 K (Hartree): -441.503743
Heat capacity at 298.15 K (cal/mol K): 38.861
Atomization energy at 0 K (kcal/mol): -1988.090956543
Atomization energy at 298.15 K (kcal/mol): -2000.418370848
Atomization enthalpy at 298.15 K (kcal/mol): -2012.866266881
Atomization free energy at 298.15 K (kcal/mol): -1842.2591199611