Molecule SMILES: OC1C2CC3OC2C13O
Rotational constants A, B, C (GHz): 2.51127, 1.99346, 1.47585
Dipole moment mu (Debye): 2.9808
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 912.9955
Zero-point vibrational energy (Hartree): 0.136502
Internal energy at 0 K (Hartree): -458.908767
Internal energy at 298.15 K (Hartree): -458.901466
Enthalpy at 298.15 K (Hartree): -458.900521
Free energy at 298.15 K (Hartree): -458.940036
Heat capacity at 298.15 K (cal/mol K): 29.599
Atomization energy at 0 K (kcal/mol): -1651.7379749261
Atomization energy at 298.15 K (kcal/mol): -1662.265693419
Atomization enthalpy at 298.15 K (kcal/mol): -1671.747981918
Atomization free energy at 298.15 K (kcal/mol): -1534.963570098