Molecule SMILES: c1c[nH]cc1OCCO
Rotational constants A, B, C (GHz): 5.32066, 0.78742, 0.71814
Dipole moment mu (Debye): 3.3585
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1549.3172
Zero-point vibrational energy (Hartree): 0.14843
Internal energy at 0 K (Hartree): -439.100547
Internal energy at 298.15 K (Hartree): -439.091773
Enthalpy at 298.15 K (Hartree): -439.090829
Free energy at 298.15 K (Hartree): -439.134889
Heat capacity at 298.15 K (cal/mol K): 32.445
Atomization energy at 0 K (kcal/mol): -1759.8107124511
Atomization energy at 298.15 K (kcal/mol): -1770.302662931
Atomization enthalpy at 298.15 K (kcal/mol): -1780.378574944
Atomization free energy at 298.15 K (kcal/mol): -1638.227078647