Molecule SMILES: CCN=C(COC)OC
Rotational constants A, B, C (GHz): 2.65292, 0.92254, 0.79332
Dipole moment mu (Debye): 2.2496
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1575.387
Zero-point vibrational energy (Hartree): 0.191126
Internal energy at 0 K (Hartree): -441.459671
Internal energy at 298.15 K (Hartree): -441.448247
Enthalpy at 298.15 K (Hartree): -441.447303
Free energy at 298.15 K (Hartree): -441.49876
Heat capacity at 298.15 K (cal/mol K): 38.623
Atomization energy at 0 K (kcal/mol): -1984.4790147391
Atomization energy at 298.15 K (kcal/mol): -1996.862277345
Atomization enthalpy at 298.15 K (kcal/mol): -2009.310173378
Atomization free energy at 298.15 K (kcal/mol): -1839.132242614