Molecule SMILES: c1c2c(on1)CCCO2
Rotational constants A, B, C (GHz): 3.4863, 1.58811, 1.13253
Dipole moment mu (Debye): 3.8927
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1024.5575
Zero-point vibrational energy (Hartree): 0.127453
Internal energy at 0 K (Hartree): -437.885275
Internal energy at 298.15 K (Hartree): -437.878621
Enthalpy at 298.15 K (Hartree): -437.877677
Free energy at 298.15 K (Hartree): -437.916365
Heat capacity at 298.15 K (cal/mol K): 26.276
Atomization energy at 0 K (kcal/mol): -1625.0682149171
Atomization energy at 298.15 K (kcal/mol): -1635.1133789891
Atomization enthalpy at 298.15 K (kcal/mol): -1644.003298992
Atomization free energy at 298.15 K (kcal/mol): -1514.814883617