Molecule SMILES: CC1COCC2CC1C2
Rotational constants A, B, C (GHz): 2.42191, 1.66548, 1.2478
Dipole moment mu (Debye): 1.162
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1118.5966
Zero-point vibrational energy (Hartree): 0.208583
Internal energy at 0 K (Hartree): -388.288162
Internal energy at 298.15 K (Hartree): -388.280097
Enthalpy at 298.15 K (Hartree): -388.279153
Free energy at 298.15 K (Hartree): -388.320152
Heat capacity at 298.15 K (cal/mol K): 33.143
Atomization energy at 0 K (kcal/mol): -2162.1355977651
Atomization energy at 298.15 K (kcal/mol): -2177.516470864
Atomization enthalpy at 298.15 K (kcal/mol): -2190.557362902
Atomization free energy at 298.15 K (kcal/mol): -2006.212788954