Molecule SMILES: OC1COC2=C1C=NO2
Rotational constants A, B, C (GHz): 3.18811, 1.59799, 1.15062
Dipole moment mu (Debye): 2.753
Isotropic polarizability alpha (Bohr^3): 63.11
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 993.3211
Zero-point vibrational energy (Hartree): 0.102574
Internal energy at 0 K (Hartree): -473.796832
Internal energy at 298.15 K (Hartree): -473.789911
Enthalpy at 298.15 K (Hartree): -473.788967
Free energy at 298.15 K (Hartree): -473.828439
Heat capacity at 298.15 K (cal/mol K): 26.242
Atomization energy at 0 K (kcal/mol): -1433.2362035811
Atomization energy at 298.15 K (kcal/mol): -1441.3360897531
Atomization enthalpy at 298.15 K (kcal/mol): -1449.040017746
Atomization free energy at 298.15 K (kcal/mol): -1336.4222325341