Molecule SMILES: c1c2c(n[nH]1)CCO2
Rotational constants A, B, C (GHz): 4.89314, 2.10136, 1.50193
Dipole moment mu (Debye): 0.5636
Isotropic polarizability alpha (Bohr^3): 63.03
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 786.6256
Zero-point vibrational energy (Hartree): 0.110904
Internal energy at 0 K (Hartree): -378.727743
Internal energy at 298.15 K (Hartree): -378.721643
Enthalpy at 298.15 K (Hartree): -378.720699
Free energy at 298.15 K (Hartree): -378.75803
Heat capacity at 298.15 K (cal/mol K): 23.297
Atomization energy at 0 K (kcal/mol): -1418.135199496
Atomization energy at 298.15 K (kcal/mol): -1426.750270557
Atomization enthalpy at 298.15 K (kcal/mol): -1434.454826059
Atomization free energy at 298.15 K (kcal/mol): -1323.1384945131