Molecule SMILES: CC12CC1COCOC2
Rotational constants A, B, C (GHz): 2.4838, 1.6036, 1.20946
Dipole moment mu (Debye): 1.8294
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1107.5442
Zero-point vibrational energy (Hartree): 0.184414
Internal energy at 0 K (Hartree): -424.214646
Internal energy at 298.15 K (Hartree): -424.20655
Enthalpy at 298.15 K (Hartree): -424.205606
Free energy at 298.15 K (Hartree): -424.246786
Heat capacity at 298.15 K (cal/mol K): 32.495
Atomization energy at 0 K (kcal/mol): -1979.6704132721
Atomization energy at 298.15 K (kcal/mol): -1993.2541005951
Atomization enthalpy at 298.15 K (kcal/mol): -2005.109000623
Atomization free energy at 298.15 K (kcal/mol): -1836.956668911