Molecule SMILES: CC(C)c1c[nH]c(n1)O
Rotational constants A, B, C (GHz): 3.77935, 1.02769, 0.85632
Dipole moment mu (Debye): 1.8781
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1367.2355
Zero-point vibrational energy (Hartree): 0.159783
Internal energy at 0 K (Hartree): -419.263522
Internal energy at 298.15 K (Hartree): -419.254419
Enthalpy at 298.15 K (Hartree): -419.253475
Free energy at 298.15 K (Hartree): -419.297378
Heat capacity at 298.15 K (cal/mol K): 34.422
Atomization energy at 0 K (kcal/mol): -1849.8080532311
Atomization energy at 298.15 K (kcal/mol): -1860.9821059941
Atomization enthalpy at 298.15 K (kcal/mol): -1871.651014012
Atomization free energy at 298.15 K (kcal/mol): -1721.18188592