Molecule SMILES: c1c(nc([nH]1)O)CCO
Rotational constants A, B, C (GHz): 4.4853, 0.79822, 0.71023
Dipole moment mu (Debye): 2.6427
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1535.6214
Zero-point vibrational energy (Hartree): 0.136901
Internal energy at 0 K (Hartree): -455.18429
Internal energy at 298.15 K (Hartree): -455.175421
Enthalpy at 298.15 K (Hartree): -455.174477
Free energy at 298.15 K (Hartree): -455.218573
Heat capacity at 298.15 K (cal/mol K): 32.477
Atomization energy at 0 K (kcal/mol): -1663.756027294
Atomization energy at 298.15 K (kcal/mol): -1673.2991841661
Atomization enthalpy at 298.15 K (kcal/mol): -1682.782100174
Atomization free energy at 298.15 K (kcal/mol): -1548.5127444261