Molecule SMILES: Cc1ncc(o1)CCO
Rotational constants A, B, C (GHz): 4.32173, 0.82274, 0.72486
Dipole moment mu (Debye): 2.1194
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1553.9209
Zero-point vibrational energy (Hartree): 0.147221
Internal energy at 0 K (Hartree): -439.125947
Internal energy at 298.15 K (Hartree): -439.116658
Enthalpy at 298.15 K (Hartree): -439.115714
Free energy at 298.15 K (Hartree): -439.161051
Heat capacity at 298.15 K (cal/mol K): 32.559
Atomization energy at 0 K (kcal/mol): -1775.7494410511
Atomization energy at 298.15 K (kcal/mol): -1785.918224396
Atomization enthalpy at 298.15 K (kcal/mol): -1795.994136409
Atomization free energy at 298.15 K (kcal/mol): -1654.643969105