Molecule SMILES: CC12CC3OC1CCC23
Rotational constants A, B, C (GHz): 2.3195, 2.11266, 1.65862
Dipole moment mu (Debye): 1.6391
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 947.8178
Zero-point vibrational energy (Hartree): 0.185465
Internal energy at 0 K (Hartree): -387.092016
Internal energy at 298.15 K (Hartree): -387.084826
Enthalpy at 298.15 K (Hartree): -387.083881
Free energy at 298.15 K (Hartree): -387.123048
Heat capacity at 298.15 K (cal/mol K): 30.359
Atomization energy at 0 K (kcal/mol): -2039.3948373651
Atomization energy at 298.15 K (kcal/mol): -2053.5476753511
Atomization enthalpy at 298.15 K (kcal/mol): -2065.40194787
Atomization free energy at 298.15 K (kcal/mol): -1896.241836704