Molecule SMILES: Cc1c(nc(n1C)C)O
Rotational constants A, B, C (GHz): 2.32699, 1.61412, 0.97039
Dipole moment mu (Debye): 3.0463
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.1805
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1220.8244
Zero-point vibrational energy (Hartree): 0.15855
Internal energy at 0 K (Hartree): -419.264605
Internal energy at 298.15 K (Hartree): -419.2547
Enthalpy at 298.15 K (Hartree): -419.253756
Free energy at 298.15 K (Hartree): -419.299352
Heat capacity at 298.15 K (cal/mol K): 35.299
Atomization energy at 0 K (kcal/mol): -1850.487645478
Atomization energy at 298.15 K (kcal/mol): -1861.1584360231
Atomization enthalpy at 298.15 K (kcal/mol): -1871.827344041
Atomization free energy at 298.15 K (kcal/mol): -1722.420588686