Molecule SMILES: CC(C)c1c([nH]cn1)O
Rotational constants A, B, C (GHz): 2.55353, 1.27986, 1.04625
Dipole moment mu (Debye): 2.5282
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1229.866
Zero-point vibrational energy (Hartree): 0.159223
Internal energy at 0 K (Hartree): -419.251906
Internal energy at 298.15 K (Hartree): -419.242507
Enthalpy at 298.15 K (Hartree): -419.241563
Free energy at 298.15 K (Hartree): -419.286259
Heat capacity at 298.15 K (cal/mol K): 34.728
Atomization energy at 0 K (kcal/mol): -1842.5189086871
Atomization energy at 298.15 K (kcal/mol): -1853.507218786
Atomization enthalpy at 298.15 K (kcal/mol): -1864.176126804
Atomization free energy at 298.15 K (kcal/mol): -1714.204613349