Molecule SMILES: CC12COC1C1CC1C2
Rotational constants A, B, C (GHz): 2.63989, 1.75194, 1.38168
Dipole moment mu (Debye): 1.8697
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1027.4116
Zero-point vibrational energy (Hartree): 0.184318
Internal energy at 0 K (Hartree): -387.074568
Internal energy at 298.15 K (Hartree): -387.066824
Enthalpy at 298.15 K (Hartree): -387.06588
Free energy at 298.15 K (Hartree): -387.106539
Heat capacity at 298.15 K (cal/mol K): 31.473
Atomization energy at 0 K (kcal/mol): -2028.446060333
Atomization energy at 298.15 K (kcal/mol): -2042.251258333
Atomization enthalpy at 298.15 K (kcal/mol): -2054.106158361
Atomization free energy at 298.15 K (kcal/mol): -1885.882290623