Molecule SMILES: c1c([nH]nc1O)CCO
Rotational constants A, B, C (GHz): 5.30593, 0.74668, 0.69236
Dipole moment mu (Debye): 2.2009
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1577.0947
Zero-point vibrational energy (Hartree): 0.136798
Internal energy at 0 K (Hartree): -455.162924
Internal energy at 298.15 K (Hartree): -455.153933
Enthalpy at 298.15 K (Hartree): -455.152989
Free energy at 298.15 K (Hartree): -455.197797
Heat capacity at 298.15 K (cal/mol K): 32.419
Atomization energy at 0 K (kcal/mol): -1650.3486700001
Atomization energy at 298.15 K (kcal/mol): -1659.8152707741
Atomization enthalpy at 298.15 K (kcal/mol): -1669.298186782
Atomization free energy at 298.15 K (kcal/mol): -1535.475617442