Molecule SMILES: CCN=C(CO)OCC
Rotational constants A, B, C (GHz): 1.90508, 1.02002, 0.70492
Dipole moment mu (Debye): 1.4202
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1684.3011
Zero-point vibrational energy (Hartree): 0.191488
Internal energy at 0 K (Hartree): -441.488662
Internal energy at 298.15 K (Hartree): -441.477356
Enthalpy at 298.15 K (Hartree): -441.476411
Free energy at 298.15 K (Hartree): -441.527067
Heat capacity at 298.15 K (cal/mol K): 39.074
Atomization energy at 0 K (kcal/mol): -2002.6711281581
Atomization energy at 298.15 K (kcal/mol): -2015.128436826
Atomization enthalpy at 298.15 K (kcal/mol): -2027.57570535
Atomization free energy at 298.15 K (kcal/mol): -1856.8951398771