Molecule SMILES: C1C=CC(=O)C1=NO
Rotational constants A, B, C (GHz): 3.70872, 1.97223, 1.29782
Dipole moment mu (Debye): 3.3316
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.1613
Electronic spatial extent r2 (Bohr^2): 867.6964
Zero-point vibrational energy (Hartree): 0.095628
Internal energy at 0 K (Hartree): -398.583386
Internal energy at 298.15 K (Hartree): -398.576546
Enthalpy at 298.15 K (Hartree): -398.575602
Free energy at 298.15 K (Hartree): -398.614536
Heat capacity at 298.15 K (cal/mol K): 25.411
Atomization energy at 0 K (kcal/mol): -1339.8208212781
Atomization energy at 298.15 K (kcal/mol): -1347.082982935
Atomization enthalpy at 298.15 K (kcal/mol): -1354.194542432
Atomization free energy at 298.15 K (kcal/mol): -1252.103220695