Molecule SMILES: COC1CCC2(CO2)C1
Rotational constants A, B, C (GHz): 4.30328, 0.92831, 0.83821
Dipole moment mu (Debye): 2.5561
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1429.3391
Zero-point vibrational energy (Hartree): 0.182121
Internal energy at 0 K (Hartree): -424.210054
Internal energy at 298.15 K (Hartree): -424.201067
Enthalpy at 298.15 K (Hartree): -424.200123
Free energy at 298.15 K (Hartree): -424.244499
Heat capacity at 298.15 K (cal/mol K): 33.679
Atomization energy at 0 K (kcal/mol): -1976.7888919441
Atomization energy at 298.15 K (kcal/mol): -1989.8134687481
Atomization enthalpy at 298.15 K (kcal/mol): -2001.668368776
Atomization free energy at 298.15 K (kcal/mol): -1835.5215558281