Molecule SMILES: CCC(O)C1=CC=NO1
Rotational constants A, B, C (GHz): 4.00598, 0.93451, 0.91911
Dipole moment mu (Debye): 2.2098
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1353.8439
Zero-point vibrational energy (Hartree): 0.147182
Internal energy at 0 K (Hartree): -439.082793
Internal energy at 298.15 K (Hartree): -439.07388
Enthalpy at 298.15 K (Hartree): -439.072936
Free energy at 298.15 K (Hartree): -439.11722
Heat capacity at 298.15 K (cal/mol K): 32.239
Atomization energy at 0 K (kcal/mol): -1748.6699176651
Atomization energy at 298.15 K (kcal/mol): -1759.074644394
Atomization enthalpy at 298.15 K (kcal/mol): -1769.150556407
Atomization free energy at 298.15 K (kcal/mol): -1627.139622126