Molecule SMILES: C1C=CC(=NO)C(=O)O1
Rotational constants A, B, C (GHz): 3.09962, 1.48121, 1.0085
Dipole moment mu (Debye): 3.8864
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1090.5684
Zero-point vibrational energy (Hartree): 0.100988
Internal energy at 0 K (Hartree): -473.811921
Internal energy at 298.15 K (Hartree): -473.804198
Enthalpy at 298.15 K (Hartree): -473.803253
Free energy at 298.15 K (Hartree): -473.844985
Heat capacity at 298.15 K (cal/mol K): 28.205
Atomization energy at 0 K (kcal/mol): -1442.704686882
Atomization energy at 298.15 K (kcal/mol): -1450.301310836
Atomization enthalpy at 298.15 K (kcal/mol): -1458.00461132
Atomization free energy at 298.15 K (kcal/mol): -1346.804996448