Molecule SMILES: c1c(onn1)OCCO
Rotational constants A, B, C (GHz): 5.78874, 0.80015, 0.73585
Dipole moment mu (Debye): 3.0763
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1464.6803
Zero-point vibrational energy (Hartree): 0.1109
Internal energy at 0 K (Hartree): -491.042567
Internal energy at 298.15 K (Hartree): -491.033947
Enthalpy at 298.15 K (Hartree): -491.033003
Free energy at 298.15 K (Hartree): -491.077183
Heat capacity at 298.15 K (cal/mol K): 29.981
Atomization energy at 0 K (kcal/mol): -1438.4903364381
Atomization energy at 298.15 K (kcal/mol): -1446.412010054
Atomization enthalpy at 298.15 K (kcal/mol): -1454.708934052
Atomization free energy at 298.15 K (kcal/mol): -1336.5709521671