Molecule SMILES: c1c2c(no1)CCCO2
Rotational constants A, B, C (GHz): 3.47992, 1.57987, 1.12801
Dipole moment mu (Debye): 3.4049
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1026.9978
Zero-point vibrational energy (Hartree): 0.127336
Internal energy at 0 K (Hartree): -437.884832
Internal energy at 298.15 K (Hartree): -437.878167
Enthalpy at 298.15 K (Hartree): -437.877223
Free energy at 298.15 K (Hartree): -437.91594
Heat capacity at 298.15 K (cal/mol K): 26.427
Atomization energy at 0 K (kcal/mol): -1624.7902284301
Atomization energy at 298.15 K (kcal/mol): -1634.8284899031
Atomization enthalpy at 298.15 K (kcal/mol): -1643.718409906
Atomization free energy at 298.15 K (kcal/mol): -1514.5481922921