Molecule SMILES: c1cc(ncc1O)O
Rotational constants A, B, C (GHz): 5.80187, 1.54223, 1.21837
Dipole moment mu (Debye): 2.1123
Isotropic polarizability alpha (Bohr^3): 63.79
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 904.6834
Zero-point vibrational energy (Hartree): 0.097473
Internal energy at 0 K (Hartree): -398.667104
Internal energy at 298.15 K (Hartree): -398.660668
Enthalpy at 298.15 K (Hartree): -398.659724
Free energy at 298.15 K (Hartree): -398.697434
Heat capacity at 298.15 K (cal/mol K): 25.095
Atomization energy at 0 K (kcal/mol): -1392.35461974
Atomization energy at 298.15 K (kcal/mol): -1399.870295033
Atomization enthalpy at 298.15 K (kcal/mol): -1406.98185453
Atomization free energy at 298.15 K (kcal/mol): -1304.122461777