Molecule SMILES: C1C=CC(=NO)C1=NO
Rotational constants A, B, C (GHz): 1.9992, 1.80403, 0.95386
Dipole moment mu (Debye): 0.8684
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 1153.4628
Zero-point vibrational energy (Hartree): 0.112207
Internal energy at 0 K (Hartree): -453.872681
Internal energy at 298.15 K (Hartree): -453.864623
Enthalpy at 298.15 K (Hartree): -453.863679
Free energy at 298.15 K (Hartree): -453.905339
Heat capacity at 298.15 K (cal/mol K): 30.444
Atomization energy at 0 K (kcal/mol): -1468.5611952271
Atomization energy at 298.15 K (kcal/mol): -1476.8361564101
Atomization enthalpy at 298.15 K (kcal/mol): -1485.133080408
Atomization free energy at 298.15 K (kcal/mol): -1365.6691720061