Molecule SMILES: CCn1cc(nc1O)O
Rotational constants A, B, C (GHz): 2.84429, 1.25432, 0.93271
Dipole moment mu (Debye): 2.1045
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.1821
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1244.4926
Zero-point vibrational energy (Hartree): 0.13627
Internal energy at 0 K (Hartree): -455.19114
Internal energy at 298.15 K (Hartree): -455.182177
Enthalpy at 298.15 K (Hartree): -455.181232
Free energy at 298.15 K (Hartree): -455.225671
Heat capacity at 298.15 K (cal/mol K): 32.972
Atomization energy at 0 K (kcal/mol): -1668.0544639441
Atomization energy at 298.15 K (kcal/mol): -1677.5386349701
Atomization enthalpy at 298.15 K (kcal/mol): -1687.020923469
Atomization free energy at 298.15 K (kcal/mol): -1552.966803308