Molecule SMILES: CC1OC2=C(O1)C=NO2
Rotational constants A, B, C (GHz): 4.78756, 1.3337, 1.08554
Dipole moment mu (Debye): 3.7918
Isotropic polarizability alpha (Bohr^3): 64.1
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1049.044
Zero-point vibrational energy (Hartree): 0.101101
Internal energy at 0 K (Hartree): -473.781562
Internal energy at 298.15 K (Hartree): -473.774472
Enthalpy at 298.15 K (Hartree): -473.773528
Free energy at 298.15 K (Hartree): -473.813403
Heat capacity at 298.15 K (cal/mol K): 26.595
Atomization energy at 0 K (kcal/mol): -1423.6541411511
Atomization energy at 298.15 K (kcal/mol): -1431.6479783021
Atomization enthalpy at 298.15 K (kcal/mol): -1439.3519062951
Atomization free energy at 298.15 K (kcal/mol): -1326.9870072101