Molecule SMILES: CC1=CC(=NO)C(=O)C1
Rotational constants A, B, C (GHz): 3.44171, 1.16612, 0.88044
Dipole moment mu (Debye): 2.9199
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.163
Electronic spatial extent r2 (Bohr^2): 1271.568
Zero-point vibrational energy (Hartree): 0.122918
Internal energy at 0 K (Hartree): -437.881379
Internal energy at 298.15 K (Hartree): -437.87286
Enthalpy at 298.15 K (Hartree): -437.871916
Free energy at 298.15 K (Hartree): -437.914595
Heat capacity at 298.15 K (cal/mol K): 31.531
Atomization energy at 0 K (kcal/mol): -1622.623439853
Atomization energy at 298.15 K (kcal/mol): -1631.49829964
Atomization enthalpy at 298.15 K (kcal/mol): -1640.3882196431
Atomization free energy at 298.15 K (kcal/mol): -1513.7041926871