Molecule SMILES: CC(C)(c1ccon1)O
Rotational constants A, B, C (GHz): 3.20786, 1.21686, 1.08332
Dipole moment mu (Debye): 1.6978
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1169.6566
Zero-point vibrational energy (Hartree): 0.146094
Internal energy at 0 K (Hartree): -439.086456
Internal energy at 298.15 K (Hartree): -439.077554
Enthalpy at 298.15 K (Hartree): -439.07661
Free energy at 298.15 K (Hartree): -439.12027
Heat capacity at 298.15 K (cal/mol K): 33.459
Atomization energy at 0 K (kcal/mol): -1750.968483132
Atomization energy at 298.15 K (kcal/mol): -1761.38011246
Atomization enthalpy at 298.15 K (kcal/mol): -1771.456024473
Atomization free energy at 298.15 K (kcal/mol): -1629.053524576