Molecule SMILES: CC12OCC11CC2CC1
Rotational constants A, B, C (GHz): 2.57963, 1.9492, 1.55561
Dipole moment mu (Debye): 1.6775
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 965.4455
Zero-point vibrational energy (Hartree): 0.183787
Internal energy at 0 K (Hartree): -386.985405
Internal energy at 298.15 K (Hartree): -386.977971
Enthalpy at 298.15 K (Hartree): -386.977027
Free energy at 298.15 K (Hartree): -387.016506
Heat capacity at 298.15 K (cal/mol K): 31.689
Atomization energy at 0 K (kcal/mol): -1972.4954753661
Atomization energy at 298.15 K (kcal/mol): -1986.4952011561
Atomization enthalpy at 298.15 K (kcal/mol): -1998.350101184
Atomization free energy at 298.15 K (kcal/mol): -1829.385772826