Molecule SMILES: CC(C)Oc1ccon1
Rotational constants A, B, C (GHz): 4.28968, 0.97369, 0.87382
Dipole moment mu (Debye): 1.642
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1359.759
Zero-point vibrational energy (Hartree): 0.146804
Internal energy at 0 K (Hartree): -439.085016
Internal energy at 298.15 K (Hartree): -439.076332
Enthalpy at 298.15 K (Hartree): -439.075388
Free energy at 298.15 K (Hartree): -439.118816
Heat capacity at 298.15 K (cal/mol K): 32.043
Atomization energy at 0 K (kcal/mol): -1750.064870172
Atomization energy at 298.15 K (kcal/mol): -1760.613296462
Atomization enthalpy at 298.15 K (kcal/mol): -1770.689208475
Atomization free energy at 298.15 K (kcal/mol): -1628.14112649