Molecule SMILES: CC1COC2=C1C=NO2
Rotational constants A, B, C (GHz): 3.11904, 1.58447, 1.12308
Dipole moment mu (Debye): 4.5992
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1051.6925
Zero-point vibrational energy (Hartree): 0.12599
Internal energy at 0 K (Hartree): -437.871471
Internal energy at 298.15 K (Hartree): -437.864082
Enthalpy at 298.15 K (Hartree): -437.863138
Free energy at 298.15 K (Hartree): -437.904433
Heat capacity at 298.15 K (cal/mol K): 27.547
Atomization energy at 0 K (kcal/mol): -1616.4060806811
Atomization energy at 298.15 K (kcal/mol): -1625.990025638
Atomization enthalpy at 298.15 K (kcal/mol): -1634.879945641
Atomization free energy at 298.15 K (kcal/mol): -1507.327446229