Molecule SMILES: CC1CC2OC3C2C13O
Rotational constants A, B, C (GHz): 2.22574, 2.05329, 1.4895
Dipole moment mu (Debye): 0.7122
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 963.1934
Zero-point vibrational energy (Hartree): 0.15954
Internal energy at 0 K (Hartree): -422.988163
Internal energy at 298.15 K (Hartree): -422.980406
Enthalpy at 298.15 K (Hartree): -422.979462
Free energy at 298.15 K (Hartree): -423.019877
Heat capacity at 298.15 K (cal/mol K): 31.419
Atomization energy at 0 K (kcal/mol): -1837.8929123391
Atomization energy at 298.15 K (kcal/mol): -1849.9122197251
Atomization enthalpy at 298.15 K (kcal/mol): -1860.5811277431
Atomization free energy at 298.15 K (kcal/mol): -1708.282810916