Molecule SMILES: C1C=CC(=NO)C1=O
Rotational constants A, B, C (GHz): 3.51209, 1.88344, 1.2353
Dipole moment mu (Debye): 3.1411
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 903.6658
Zero-point vibrational energy (Hartree): 0.095481
Internal energy at 0 K (Hartree): -398.586535
Internal energy at 298.15 K (Hartree): -398.579664
Enthalpy at 298.15 K (Hartree): -398.57872
Free energy at 298.15 K (Hartree): -398.617757
Heat capacity at 298.15 K (cal/mol K): 25.502
Atomization energy at 0 K (kcal/mol): -1341.7968471191
Atomization energy at 298.15 K (kcal/mol): -1349.039555997
Atomization enthalpy at 298.15 K (kcal/mol): -1356.151115494
Atomization free energy at 298.15 K (kcal/mol): -1254.124427184