Molecule SMILES: CC1=COC2=C1N=NO2
Rotational constants A, B, C (GHz): 2.04052, 1.98475, 1.01245
Dipole moment mu (Debye): 4.5323
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0804
HOMO-LUMO gap (Hartree): 0.1366
Electronic spatial extent r2 (Bohr^2): 1076.2617
Zero-point vibrational energy (Hartree): 0.088493
Internal energy at 0 K (Hartree): -452.769347
Internal energy at 298.15 K (Hartree): -452.761497
Enthalpy at 298.15 K (Hartree): -452.760553
Free energy at 298.15 K (Hartree): -452.802005
Heat capacity at 298.15 K (cal/mol K): 28.103
Atomization energy at 0 K (kcal/mol): -1404.060800135
Atomization energy at 298.15 K (kcal/mol): -1410.689177702
Atomization enthalpy at 298.15 K (kcal/mol): -1417.80010969
Atomization free energy at 298.15 K (kcal/mol): -1314.5397386861