Molecule SMILES: CC1=CC(=NO)CC1=O
Rotational constants A, B, C (GHz): 3.36374, 1.11429, 0.84572
Dipole moment mu (Debye): 2.4877
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0708
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1298.1742
Zero-point vibrational energy (Hartree): 0.12298
Internal energy at 0 K (Hartree): -437.894061
Internal energy at 298.15 K (Hartree): -437.885353
Enthalpy at 298.15 K (Hartree): -437.884409
Free energy at 298.15 K (Hartree): -437.927816
Heat capacity at 298.15 K (cal/mol K): 31.67
Atomization energy at 0 K (kcal/mol): -1630.5815089911
Atomization energy at 298.15 K (kcal/mol): -1639.3377695771
Atomization enthalpy at 298.15 K (kcal/mol): -1648.2276895801
Atomization free energy at 298.15 K (kcal/mol): -1522.0004891761