Molecule SMILES: CC(O)CC1=CC=NO1
Rotational constants A, B, C (GHz): 4.41364, 0.91976, 0.79144
Dipole moment mu (Debye): 4.0121
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1426.1915
Zero-point vibrational energy (Hartree): 0.147088
Internal energy at 0 K (Hartree): -439.085565
Internal energy at 298.15 K (Hartree): -439.076722
Enthalpy at 298.15 K (Hartree): -439.075778
Free energy at 298.15 K (Hartree): -439.120212
Heat capacity at 298.15 K (cal/mol K): 32.199
Atomization energy at 0 K (kcal/mol): -1750.4093726131
Atomization energy at 298.15 K (kcal/mol): -1760.8580249721
Atomization enthalpy at 298.15 K (kcal/mol): -1770.933936985
Atomization free energy at 298.15 K (kcal/mol): -1629.017129054