Molecule SMILES: CN=COCCOC=O
Rotational constants A, B, C (GHz): 3.00059, 0.71398, 0.60348
Dipole moment mu (Debye): 4.4603
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1794.9609
Zero-point vibrational energy (Hartree): 0.145322
Internal energy at 0 K (Hartree): -476.23657
Internal energy at 298.15 K (Hartree): -476.226499
Enthalpy at 298.15 K (Hartree): -476.225555
Free energy at 298.15 K (Hartree): -476.273698
Heat capacity at 298.15 K (cal/mol K): 33.689
Atomization energy at 0 K (kcal/mol): -1708.490516395
Atomization energy at 298.15 K (kcal/mol): -1718.167960193
Atomization enthalpy at 298.15 K (kcal/mol): -1728.243872206
Atomization free energy at 298.15 K (kcal/mol): -1588.3990989931