Molecule SMILES: c1c2c([nH]n1)CCCO2
Rotational constants A, B, C (GHz): 3.47733, 1.57117, 1.12326
Dipole moment mu (Debye): 3.7259
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1044.9234
Zero-point vibrational energy (Hartree): 0.140584
Internal energy at 0 K (Hartree): -418.033658
Internal energy at 298.15 K (Hartree): -418.026773
Enthalpy at 298.15 K (Hartree): -418.025829
Free energy at 298.15 K (Hartree): -418.064864
Heat capacity at 298.15 K (cal/mol K): 27.41
Atomization energy at 0 K (kcal/mol): -1705.9089443691
Atomization energy at 298.15 K (kcal/mol): -1716.6977066061
Atomization enthalpy at 298.15 K (kcal/mol): -1726.180622614
Atomization free energy at 298.15 K (kcal/mol): -1588.99083998