Molecule SMILES: CC1(O)CC2C3OC3C12
Rotational constants A, B, C (GHz): 3.12468, 1.52763, 1.35769
Dipole moment mu (Debye): 0.658
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1007.612
Zero-point vibrational energy (Hartree): 0.15811
Internal energy at 0 K (Hartree): -422.961959
Internal energy at 298.15 K (Hartree): -422.954037
Enthalpy at 298.15 K (Hartree): -422.953093
Free energy at 298.15 K (Hartree): -422.993755
Heat capacity at 298.15 K (cal/mol K): 32.202
Atomization energy at 0 K (kcal/mol): -1821.449666503
Atomization energy at 298.15 K (kcal/mol): -1833.3654349041
Atomization enthalpy at 298.15 K (kcal/mol): -1844.0343429221
Atomization free energy at 298.15 K (kcal/mol): -1691.8910208181