Molecule SMILES: CC1CC2(C1)OC2(C)C
Rotational constants A, B, C (GHz): 2.72828, 1.11845, 1.09075
Dipole moment mu (Debye): 1.7388
Isotropic polarizability alpha (Bohr^3): 85.99
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1314.071
Zero-point vibrational energy (Hartree): 0.202972
Internal energy at 0 K (Hartree): -388.283185
Internal energy at 298.15 K (Hartree): -388.273127
Enthalpy at 298.15 K (Hartree): -388.272182
Free energy at 298.15 K (Hartree): -388.318023
Heat capacity at 298.15 K (cal/mol K): 38.207
Atomization energy at 0 K (kcal/mol): -2159.0124854721
Atomization energy at 298.15 K (kcal/mol): -2173.1427331341
Atomization enthalpy at 298.15 K (kcal/mol): -2186.182997663
Atomization free energy at 298.15 K (kcal/mol): -2004.876822293