Molecule SMILES: OC1CCC2=C1N=NO2
Rotational constants A, B, C (GHz): 2.10121, 1.7097, 1.04365
Dipole moment mu (Debye): 2.7209
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0675
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 1101.6848
Zero-point vibrational energy (Hartree): 0.112264
Internal energy at 0 K (Hartree): -453.952054
Internal energy at 298.15 K (Hartree): -453.943804
Enthalpy at 298.15 K (Hartree): -453.94286
Free energy at 298.15 K (Hartree): -453.985395
Heat capacity at 298.15 K (cal/mol K): 29.877
Atomization energy at 0 K (kcal/mol): -1518.368467084
Atomization energy at 298.15 K (kcal/mol): -1526.522946539
Atomization enthalpy at 298.15 K (kcal/mol): -1534.819870537
Atomization free energy at 298.15 K (kcal/mol): -1415.90503251