Molecule SMILES: c1nc2c(o1)OCCO2
Rotational constants A, B, C (GHz): 3.57512, 1.73715, 1.20785
Dipole moment mu (Debye): 2.581
Isotropic polarizability alpha (Bohr^3): 62.55
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 944.0488
Zero-point vibrational energy (Hartree): 0.103935
Internal energy at 0 K (Hartree): -473.833334
Internal energy at 298.15 K (Hartree): -473.827007
Enthalpy at 298.15 K (Hartree): -473.826062
Free energy at 298.15 K (Hartree): -473.864118
Heat capacity at 298.15 K (cal/mol K): 24.669
Atomization energy at 0 K (kcal/mol): -1456.1415370991
Atomization energy at 298.15 K (kcal/mol): -1464.614163617
Atomization enthalpy at 298.15 K (kcal/mol): -1472.317464101
Atomization free energy at 298.15 K (kcal/mol): -1358.811126145