Molecule SMILES: OCC1COCC2CC12
Rotational constants A, B, C (GHz): 2.84014, 1.26769, 0.97132
Dipole moment mu (Debye): 2.5517
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1248.4753
Zero-point vibrational energy (Hartree): 0.184414
Internal energy at 0 K (Hartree): -424.207514
Internal energy at 298.15 K (Hartree): -424.199001
Enthalpy at 298.15 K (Hartree): -424.198057
Free energy at 298.15 K (Hartree): -424.240658
Heat capacity at 298.15 K (cal/mol K): 32.975
Atomization energy at 0 K (kcal/mol): -1975.1950190841
Atomization energy at 298.15 K (kcal/mol): -1988.5170351541
Atomization enthalpy at 298.15 K (kcal/mol): -2000.371935182
Atomization free energy at 298.15 K (kcal/mol): -1833.111293759