Molecule SMILES: CCC1(O)C2C3OC3C12
Rotational constants A, B, C (GHz): 2.77337, 1.48798, 1.18153
Dipole moment mu (Debye): 1.3678
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1097.8986
Zero-point vibrational energy (Hartree): 0.156996
Internal energy at 0 K (Hartree): -422.933283
Internal energy at 298.15 K (Hartree): -422.924738
Enthalpy at 298.15 K (Hartree): -422.923794
Free energy at 298.15 K (Hartree): -422.966291
Heat capacity at 298.15 K (cal/mol K): 33.485
Atomization energy at 0 K (kcal/mol): -1803.4552184191
Atomization energy at 298.15 K (kcal/mol): -1814.980048713
Atomization enthalpy at 298.15 K (kcal/mol): -1825.648956731
Atomization free energy at 298.15 K (kcal/mol): -1674.657113642