Molecule SMILES: OC1COC2CCC12O
Rotational constants A, B, C (GHz): 2.04438, 1.84826, 1.43363
Dipole moment mu (Debye): 2.1294
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1009.1729
Zero-point vibrational energy (Hartree): 0.159309
Internal energy at 0 K (Hartree): -460.146727
Internal energy at 298.15 K (Hartree): -460.138338
Enthalpy at 298.15 K (Hartree): -460.137394
Free energy at 298.15 K (Hartree): -460.179517
Heat capacity at 298.15 K (cal/mol K): 32.745
Atomization energy at 0 K (kcal/mol): -1800.7173966521
Atomization energy at 298.15 K (kcal/mol): -1812.339490841
Atomization enthalpy at 298.15 K (kcal/mol): -1823.008398859
Atomization free energy at 298.15 K (kcal/mol): -1671.526471241