Molecule SMILES: CN=C(C)OC(C)C=O
Rotational constants A, B, C (GHz): 3.25568, 0.83865, 0.75823
Dipole moment mu (Debye): 3.4826
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1577.9511
Zero-point vibrational energy (Hartree): 0.166041
Internal energy at 0 K (Hartree): -440.304384
Internal energy at 298.15 K (Hartree): -440.293178
Enthalpy at 298.15 K (Hartree): -440.292233
Free energy at 298.15 K (Hartree): -440.342255
Heat capacity at 298.15 K (cal/mol K): 37.717
Atomization energy at 0 K (kcal/mol): -1887.3776445701
Atomization energy at 298.15 K (kcal/mol): -1898.12059865
Atomization enthalpy at 298.15 K (kcal/mol): -1909.381875164
Atomization free energy at 298.15 K (kcal/mol): -1754.637528255