Molecule SMILES: C1C2OC2C2=C1N=NO2
Rotational constants A, B, C (GHz): 4.07222, 1.60764, 1.25207
Dipole moment mu (Debye): 3.9847
Isotropic polarizability alpha (Bohr^3): 63.88
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 915.5032
Zero-point vibrational energy (Hartree): 0.089859
Internal energy at 0 K (Hartree): -452.693462
Internal energy at 298.15 K (Hartree): -452.686989
Enthalpy at 298.15 K (Hartree): -452.686045
Free energy at 298.15 K (Hartree): -452.724388
Heat capacity at 298.15 K (cal/mol K): 24.497
Atomization energy at 0 K (kcal/mol): -1356.4422796701
Atomization energy at 298.15 K (kcal/mol): -1363.9347371301
Atomization enthalpy at 298.15 K (kcal/mol): -1371.045669118
Atomization free energy at 298.15 K (kcal/mol): -1265.8343726331