Molecule SMILES: CC1(C2CC2)C2COC12
Rotational constants A, B, C (GHz): 3.38417, 1.21973, 1.09541
Dipole moment mu (Debye): 1.7138
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1199.052
Zero-point vibrational energy (Hartree): 0.182366
Internal energy at 0 K (Hartree): -387.028121
Internal energy at 298.15 K (Hartree): -387.019621
Enthalpy at 298.15 K (Hartree): -387.018677
Free energy at 298.15 K (Hartree): -387.061072
Heat capacity at 298.15 K (cal/mol K): 33.375
Atomization energy at 0 K (kcal/mol): -1999.3001498101
Atomization energy at 298.15 K (kcal/mol): -2012.6309510061
Atomization enthalpy at 298.15 K (kcal/mol): -2024.485851034
Atomization free energy at 298.15 K (kcal/mol): -1857.3513389201