Molecule SMILES: c1c2c([nH]n1)OCCO2
Rotational constants A, B, C (GHz): 3.59278, 1.65619, 1.16993
Dipole moment mu (Debye): 3.4083
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 980.2368
Zero-point vibrational energy (Hartree): 0.116479
Internal energy at 0 K (Hartree): -453.945784
Internal energy at 298.15 K (Hartree): -453.939152
Enthalpy at 298.15 K (Hartree): -453.938208
Free energy at 298.15 K (Hartree): -453.976752
Heat capacity at 298.15 K (cal/mol K): 26.074
Atomization energy at 0 K (kcal/mol): -1514.4339856541
Atomization energy at 298.15 K (kcal/mol): -1523.603774671
Atomization enthalpy at 298.15 K (kcal/mol): -1531.900698669
Atomization free energy at 298.15 K (kcal/mol): -1410.481472223