Molecule SMILES: OC1C2CC3OC3C12O
Rotational constants A, B, C (GHz): 2.2285, 1.8414, 1.56064
Dipole moment mu (Debye): 1.8964
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 939.8907
Zero-point vibrational energy (Hartree): 0.136186
Internal energy at 0 K (Hartree): -458.923273
Internal energy at 298.15 K (Hartree): -458.915831
Enthalpy at 298.15 K (Hartree): -458.914887
Free energy at 298.15 K (Hartree): -458.954691
Heat capacity at 298.15 K (cal/mol K): 30.231
Atomization energy at 0 K (kcal/mol): -1660.8406204801
Atomization energy at 298.15 K (kcal/mol): -1671.279860204
Atomization enthalpy at 298.15 K (kcal/mol): -1680.762776212
Atomization free energy at 298.15 K (kcal/mol): -1544.1597144931