Molecule SMILES: Cc1c(c(cn1C)O)N
Rotational constants A, B, C (GHz): 2.45295, 1.50855, 0.95018
Dipole moment mu (Debye): 3.3278
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.1743
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1233.0646
Zero-point vibrational energy (Hartree): 0.159066
Internal energy at 0 K (Hartree): -419.235812
Internal energy at 298.15 K (Hartree): -419.225912
Enthalpy at 298.15 K (Hartree): -419.224968
Free energy at 298.15 K (Hartree): -419.27039
Heat capacity at 298.15 K (cal/mol K): 36.034
Atomization energy at 0 K (kcal/mol): -1832.4197788411
Atomization energy at 298.15 K (kcal/mol): -1843.093706931
Atomization enthalpy at 298.15 K (kcal/mol): -1853.762614949
Atomization free energy at 298.15 K (kcal/mol): -1704.246673028