Molecule SMILES: CC(C)(c1c[nH]cn1)O
Rotational constants A, B, C (GHz): 3.18308, 1.21788, 1.08814
Dipole moment mu (Debye): 3.5357
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1184.024
Zero-point vibrational energy (Hartree): 0.159222
Internal energy at 0 K (Hartree): -419.253878
Internal energy at 298.15 K (Hartree): -419.244821
Enthalpy at 298.15 K (Hartree): -419.243877
Free energy at 298.15 K (Hartree): -419.287426
Heat capacity at 298.15 K (cal/mol K): 34.583
Atomization energy at 0 K (kcal/mol): -1843.7563564351
Atomization energy at 298.15 K (kcal/mol): -1854.959274612
Atomization enthalpy at 298.15 K (kcal/mol): -1865.62818263
Atomization free energy at 298.15 K (kcal/mol): -1714.936916352