Molecule SMILES: c1c(n[nH]n1)OCCO
Rotational constants A, B, C (GHz): 5.66687, 0.80207, 0.73524
Dipole moment mu (Debye): 1.4014
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1482.1583
Zero-point vibrational energy (Hartree): 0.125808
Internal energy at 0 K (Hartree): -471.190502
Internal energy at 298.15 K (Hartree): -471.182148
Enthalpy at 298.15 K (Hartree): -471.181203
Free energy at 298.15 K (Hartree): -471.224716
Heat capacity at 298.15 K (cal/mol K): 29.662
Atomization energy at 0 K (kcal/mol): -1519.049941858
Atomization energy at 298.15 K (kcal/mol): -1528.027085612
Atomization enthalpy at 298.15 K (kcal/mol): -1536.916378106
Atomization free energy at 298.15 K (kcal/mol): -1410.140734836