Molecule SMILES: CC1CC2OC2C(C)C1
Rotational constants A, B, C (GHz): 2.38559, 1.45085, 1.01586
Dipole moment mu (Debye): 1.7671
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3366
Electronic spatial extent r2 (Bohr^2): 1267.0486
Zero-point vibrational energy (Hartree): 0.206774
Internal energy at 0 K (Hartree): -388.30402
Internal energy at 298.15 K (Hartree): -388.2951
Enthalpy at 298.15 K (Hartree): -388.294156
Free energy at 298.15 K (Hartree): -388.337204
Heat capacity at 298.15 K (cal/mol K): 35.114
Atomization energy at 0 K (kcal/mol): -2172.086635487
Atomization energy at 298.15 K (kcal/mol): -2186.930988391
Atomization enthalpy at 298.15 K (kcal/mol): -2199.971880429
Atomization free energy at 298.15 K (kcal/mol): -2016.913072422