Molecule SMILES: Cc1c(oc(n1)O)N
Rotational constants A, B, C (GHz): 3.57602, 1.85186, 1.23758
Dipole moment mu (Debye): 3.6785
Isotropic polarizability alpha (Bohr^3): 60.34
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 927.0817
Zero-point vibrational energy (Hartree): 0.107329
Internal energy at 0 K (Hartree): -415.896971
Internal energy at 298.15 K (Hartree): -415.889255
Enthalpy at 298.15 K (Hartree): -415.888311
Free energy at 298.15 K (Hartree): -415.928671
Heat capacity at 298.15 K (cal/mol K): 28.362
Atomization energy at 0 K (kcal/mol): -1387.6514397851
Atomization energy at 298.15 K (kcal/mol): -1395.251828793
Atomization enthalpy at 298.15 K (kcal/mol): -1402.956384295
Atomization free energy at 298.15 K (kcal/mol): -1293.2853813471