Molecule SMILES: Cc1c(c(n(n1)C)C)O
Rotational constants A, B, C (GHz): 2.35488, 1.57992, 0.96264
Dipole moment mu (Debye): 0.844
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1235.9859
Zero-point vibrational energy (Hartree): 0.157683
Internal energy at 0 K (Hartree): -419.239508
Internal energy at 298.15 K (Hartree): -419.229139
Enthalpy at 298.15 K (Hartree): -419.228195
Free energy at 298.15 K (Hartree): -419.275189
Heat capacity at 298.15 K (cal/mol K): 35.81
Atomization energy at 0 K (kcal/mol): -1834.739052105
Atomization energy at 298.15 K (kcal/mol): -1845.118678474
Atomization enthalpy at 298.15 K (kcal/mol): -1855.787586492
Atomization free energy at 298.15 K (kcal/mol): -1707.258088719