Molecule SMILES: CCC1(CC2CO2)CO1
Rotational constants A, B, C (GHz): 2.99348, 0.98331, 0.82268
Dipole moment mu (Debye): 2.4087
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3424
Electronic spatial extent r2 (Bohr^2): 1451.4499
Zero-point vibrational energy (Hartree): 0.180725
Internal energy at 0 K (Hartree): -424.185242
Internal energy at 298.15 K (Hartree): -424.175652
Enthalpy at 298.15 K (Hartree): -424.174708
Free energy at 298.15 K (Hartree): -424.220495
Heat capacity at 298.15 K (cal/mol K): 35.103
Atomization energy at 0 K (kcal/mol): -1961.2191386361
Atomization energy at 298.15 K (kcal/mol): -1973.8653275131
Atomization enthalpy at 298.15 K (kcal/mol): -1985.7202275411
Atomization free energy at 298.15 K (kcal/mol): -1820.4588297921