Molecule SMILES: c1nc2c(o1)CCCO2
Rotational constants A, B, C (GHz): 3.46195, 1.6427, 1.1575
Dipole moment mu (Debye): 3.0536
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1008.884
Zero-point vibrational energy (Hartree): 0.128107
Internal energy at 0 K (Hartree): -437.924902
Internal energy at 298.15 K (Hartree): -437.918309
Enthalpy at 298.15 K (Hartree): -437.917365
Free energy at 298.15 K (Hartree): -437.955922
Heat capacity at 298.15 K (cal/mol K): 25.97
Atomization energy at 0 K (kcal/mol): -1649.93451406
Atomization energy at 298.15 K (kcal/mol): -1660.0179561811
Atomization enthalpy at 298.15 K (kcal/mol): -1668.907876184
Atomization free energy at 298.15 K (kcal/mol): -1539.6372571301