Molecule SMILES: COC12CC3C(C1)OC23
Rotational constants A, B, C (GHz): 3.45239, 1.43762, 1.35438
Dipole moment mu (Debye): 2.463
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1024.3862
Zero-point vibrational energy (Hartree): 0.160113
Internal energy at 0 K (Hartree): -422.970207
Internal energy at 298.15 K (Hartree): -422.96281
Enthalpy at 298.15 K (Hartree): -422.961865
Free energy at 298.15 K (Hartree): -423.002112
Heat capacity at 298.15 K (cal/mol K): 29.576
Atomization energy at 0 K (kcal/mol): -1826.6253607351
Atomization energy at 298.15 K (kcal/mol): -1838.8705713611
Atomization enthalpy at 298.15 K (kcal/mol): -1849.53885187
Atomization free energy at 298.15 K (kcal/mol): -1697.1351135311