Molecule SMILES: c1c2n(c(n1)O)CCO2
Rotational constants A, B, C (GHz): 3.3402, 1.63977, 1.12037
Dipole moment mu (Debye): 3.4652
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.1848
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1010.5159
Zero-point vibrational energy (Hartree): 0.115856
Internal energy at 0 K (Hartree): -453.971805
Internal energy at 298.15 K (Hartree): -453.964763
Enthalpy at 298.15 K (Hartree): -453.963819
Free energy at 298.15 K (Hartree): -454.003357
Heat capacity at 298.15 K (cal/mol K): 26.816
Atomization energy at 0 K (kcal/mol): -1530.7623973431
Atomization energy at 298.15 K (kcal/mol): -1539.6749076701
Atomization enthalpy at 298.15 K (kcal/mol): -1547.971831668
Atomization free energy at 298.15 K (kcal/mol): -1427.176349168