Molecule SMILES: CC1C2OCCC(O)C12
Rotational constants A, B, C (GHz): 1.99975, 1.83579, 1.2912
Dipole moment mu (Debye): 1.9128
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1084.6725
Zero-point vibrational energy (Hartree): 0.183599
Internal energy at 0 K (Hartree): -424.211572
Internal energy at 298.15 K (Hartree): -424.202877
Enthalpy at 298.15 K (Hartree): -424.201933
Free energy at 298.15 K (Hartree): -424.244702
Heat capacity at 298.15 K (cal/mol K): 33.777
Atomization energy at 0 K (kcal/mol): -1977.7414506061
Atomization energy at 298.15 K (kcal/mol): -1990.949260038
Atomization enthalpy at 298.15 K (kcal/mol): -2002.804160066
Atomization free energy at 298.15 K (kcal/mol): -1835.648940155