Molecule SMILES: COCC1OCC1=NO
Rotational constants A, B, C (GHz): 3.62334, 0.80998, 0.69574
Dipole moment mu (Debye): 1.9564
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1605.8864
Zero-point vibrational energy (Hartree): 0.144755
Internal energy at 0 K (Hartree): -476.135489
Internal energy at 298.15 K (Hartree): -476.125802
Enthalpy at 298.15 K (Hartree): -476.124858
Free energy at 298.15 K (Hartree): -476.171042
Heat capacity at 298.15 K (cal/mol K): 33.653
Atomization energy at 0 K (kcal/mol): -1645.0612791661
Atomization energy at 298.15 K (kcal/mol): -1654.9796864201
Atomization enthalpy at 298.15 K (kcal/mol): -1665.0555984331
Atomization free energy at 298.15 K (kcal/mol): -1523.981535089