Molecule SMILES: CCN=C(C=O)OCC
Rotational constants A, B, C (GHz): 2.6652, 0.93066, 0.7368
Dipole moment mu (Debye): 1.9575
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0705
HOMO-LUMO gap (Hartree): 0.1691
Electronic spatial extent r2 (Bohr^2): 1602.0512
Zero-point vibrational energy (Hartree): 0.16771
Internal energy at 0 K (Hartree): -440.297892
Internal energy at 298.15 K (Hartree): -440.287275
Enthalpy at 298.15 K (Hartree): -440.286331
Free energy at 298.15 K (Hartree): -440.334386
Heat capacity at 298.15 K (cal/mol K): 36.698
Atomization energy at 0 K (kcal/mol): -1883.3038561421
Atomization energy at 298.15 K (kcal/mol): -1894.416413023
Atomization enthalpy at 298.15 K (kcal/mol): -1905.678317046
Atomization free energy at 298.15 K (kcal/mol): -1749.6996599341