Molecule SMILES: CC1OC2C3COC3C12
Rotational constants A, B, C (GHz): 2.72264, 1.79026, 1.52495
Dipole moment mu (Debye): 1.928
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 955.7784
Zero-point vibrational energy (Hartree): 0.160402
Internal energy at 0 K (Hartree): -422.961359
Internal energy at 298.15 K (Hartree): -422.954055
Enthalpy at 298.15 K (Hartree): -422.953111
Free energy at 298.15 K (Hartree): -422.992903
Heat capacity at 298.15 K (cal/mol K): 29.271
Atomization energy at 0 K (kcal/mol): -1821.0731611031
Atomization energy at 298.15 K (kcal/mol): -1833.3767300661
Atomization enthalpy at 298.15 K (kcal/mol): -1844.045638084
Atomization free energy at 298.15 K (kcal/mol): -1691.35638315