Molecule SMILES: CCc1c(nc(o1)N)O
Rotational constants A, B, C (GHz): 2.34953, 1.37933, 0.91707
Dipole moment mu (Debye): 2.0697
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.1844
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1267.0811
Zero-point vibrational energy (Hartree): 0.136159
Internal energy at 0 K (Hartree): -455.191896
Internal energy at 298.15 K (Hartree): -455.182835
Enthalpy at 298.15 K (Hartree): -455.18189
Free energy at 298.15 K (Hartree): -455.225833
Heat capacity at 298.15 K (cal/mol K): 33.36
Atomization energy at 0 K (kcal/mol): -1668.528860748
Atomization energy at 298.15 K (kcal/mol): -1677.951535892
Atomization enthalpy at 298.15 K (kcal/mol): -1687.4338243911
Atomization free energy at 298.15 K (kcal/mol): -1553.0684597661