Molecule SMILES: c1c2n(c(=O)o1)CCO2
Rotational constants A, B, C (GHz): 3.38268, 1.66118, 1.13415
Dipole moment mu (Debye): 4.904
Isotropic polarizability alpha (Bohr^3): 63.13
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 985.8409
Zero-point vibrational energy (Hartree): 0.103343
Internal energy at 0 K (Hartree): -473.861764
Internal energy at 298.15 K (Hartree): -473.854914
Enthalpy at 298.15 K (Hartree): -473.85397
Free energy at 298.15 K (Hartree): -473.893398
Heat capacity at 298.15 K (cal/mol K): 25.514
Atomization energy at 0 K (kcal/mol): -1473.9816179691
Atomization energy at 298.15 K (kcal/mol): -1482.12605728
Atomization enthalpy at 298.15 K (kcal/mol): -1489.829985273
Atomization free energy at 298.15 K (kcal/mol): -1377.184589665