Molecule SMILES: CC1(CC2(CC2)OC1)C
Rotational constants A, B, C (GHz): 3.16676, 1.15148, 1.13251
Dipole moment mu (Debye): 1.3829
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1256.1495
Zero-point vibrational energy (Hartree): 0.20519
Internal energy at 0 K (Hartree): -388.292114
Internal energy at 298.15 K (Hartree): -388.282901
Enthalpy at 298.15 K (Hartree): -388.281957
Free energy at 298.15 K (Hartree): -388.326308
Heat capacity at 298.15 K (cal/mol K): 36.402
Atomization energy at 0 K (kcal/mol): -2164.6155133331
Atomization energy at 298.15 K (kcal/mol): -2179.2760061
Atomization enthalpy at 298.15 K (kcal/mol): -2192.316898138
Atomization free energy at 298.15 K (kcal/mol): -2010.075734358