Molecule SMILES: CC1(C)C2CC1COC2
Rotational constants A, B, C (GHz): 2.54655, 1.57864, 1.46696
Dipole moment mu (Debye): 1.432
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1065.457
Zero-point vibrational energy (Hartree): 0.20736
Internal energy at 0 K (Hartree): -388.283384
Internal energy at 298.15 K (Hartree): -388.274845
Enthalpy at 298.15 K (Hartree): -388.273901
Free energy at 298.15 K (Hartree): -388.31602
Heat capacity at 298.15 K (cal/mol K): 34.401
Atomization energy at 0 K (kcal/mol): -2159.1373597631
Atomization energy at 298.15 K (kcal/mol): -2174.2207935961
Atomization enthalpy at 298.15 K (kcal/mol): -2187.261685634
Atomization free energy at 298.15 K (kcal/mol): -2003.6199217661