Molecule SMILES: CC1C2CC1COCC2
Rotational constants A, B, C (GHz): 2.60275, 1.5013, 1.26109
Dipole moment mu (Debye): 1.2002
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1132.8767
Zero-point vibrational energy (Hartree): 0.208673
Internal energy at 0 K (Hartree): -388.288837
Internal energy at 298.15 K (Hartree): -388.280786
Enthalpy at 298.15 K (Hartree): -388.279841
Free energy at 298.15 K (Hartree): -388.320748
Heat capacity at 298.15 K (cal/mol K): 33.111
Atomization energy at 0 K (kcal/mol): -2162.5591663401
Atomization energy at 298.15 K (kcal/mol): -2177.9488245651
Atomization enthalpy at 298.15 K (kcal/mol): -2190.989089094
Atomization free energy at 298.15 K (kcal/mol): -2006.5867843181