Molecule SMILES: CC(C)c1c(c[nH]n1)O
Rotational constants A, B, C (GHz): 2.48855, 1.29908, 1.04832
Dipole moment mu (Debye): 0.5272
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1227.7356
Zero-point vibrational energy (Hartree): 0.15925
Internal energy at 0 K (Hartree): -419.230993
Internal energy at 298.15 K (Hartree): -419.22151
Enthalpy at 298.15 K (Hartree): -419.220566
Free energy at 298.15 K (Hartree): -419.266522
Heat capacity at 298.15 K (cal/mol K): 34.758
Atomization energy at 0 K (kcal/mol): -1829.39581297
Atomization energy at 298.15 K (kcal/mol): -1840.3314123131
Atomization enthalpy at 298.15 K (kcal/mol): -1851.0003203311
Atomization free energy at 298.15 K (kcal/mol): -1701.8194682161