Molecule SMILES: CC1C2(C)CC1(C)C2O
Rotational constants A, B, C (GHz): 1.86151, 1.6834, 1.23858
Dipole moment mu (Debye): 1.5427
Isotropic polarizability alpha (Bohr^3): 86.45
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1189.8673
Zero-point vibrational energy (Hartree): 0.203657
Internal energy at 0 K (Hartree): -388.256694
Internal energy at 298.15 K (Hartree): -388.246572
Enthalpy at 298.15 K (Hartree): -388.245627
Free energy at 298.15 K (Hartree): -388.290678
Heat capacity at 298.15 K (cal/mol K): 38.835
Atomization energy at 0 K (kcal/mol): -2142.389144553
Atomization energy at 298.15 K (kcal/mol): -2156.4792316391
Atomization enthalpy at 298.15 K (kcal/mol): -2169.519496168
Atomization free energy at 298.15 K (kcal/mol): -1987.7175886881