Molecule SMILES: Cc1c(nn(c1O)C)O
Rotational constants A, B, C (GHz): 2.39284, 1.6115, 0.97479
Dipole moment mu (Debye): 1.9124
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1176.7415
Zero-point vibrational energy (Hartree): 0.134951
Internal energy at 0 K (Hartree): -455.172418
Internal energy at 298.15 K (Hartree): -455.162626
Enthalpy at 298.15 K (Hartree): -455.161681
Free energy at 298.15 K (Hartree): -455.207781
Heat capacity at 298.15 K (cal/mol K): 34.108
Atomization energy at 0 K (kcal/mol): -1656.306240446
Atomization energy at 298.15 K (kcal/mol): -1665.270206511
Atomization enthalpy at 298.15 K (kcal/mol): -1674.75249501
Atomization free energy at 298.15 K (kcal/mol): -1541.740667298