Molecule SMILES: Cc1c(c(nn1C)O)O
Rotational constants A, B, C (GHz): 2.38951, 1.60783, 0.97325
Dipole moment mu (Debye): 1.2721
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.1921
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1177.0403
Zero-point vibrational energy (Hartree): 0.134749
Internal energy at 0 K (Hartree): -455.167008
Internal energy at 298.15 K (Hartree): -455.157223
Enthalpy at 298.15 K (Hartree): -455.156279
Free energy at 298.15 K (Hartree): -455.201705
Heat capacity at 298.15 K (cal/mol K): 34.401
Atomization energy at 0 K (kcal/mol): -1652.911416756
Atomization energy at 298.15 K (kcal/mol): -1661.879775384
Atomization enthalpy at 298.15 K (kcal/mol): -1671.362691392
Atomization free energy at 298.15 K (kcal/mol): -1537.927922614