Molecule SMILES: c1c([nH]cn1)OCCO
Rotational constants A, B, C (GHz): 5.49411, 0.79206, 0.72578
Dipole moment mu (Debye): 2.7271
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1517.5258
Zero-point vibrational energy (Hartree): 0.137114
Internal energy at 0 K (Hartree): -455.160982
Internal energy at 298.15 K (Hartree): -455.15239
Enthalpy at 298.15 K (Hartree): -455.151445
Free energy at 298.15 K (Hartree): -455.195449
Heat capacity at 298.15 K (cal/mol K): 30.982
Atomization energy at 0 K (kcal/mol): -1649.1300475221
Atomization energy at 298.15 K (kcal/mol): -1658.8470243871
Atomization enthalpy at 298.15 K (kcal/mol): -1668.3293128861
Atomization free energy at 298.15 K (kcal/mol): -1534.00222631