Molecule SMILES: CC12CCC3OC1C3O2
Rotational constants A, B, C (GHz): 2.81702, 1.83605, 1.66241
Dipole moment mu (Debye): 0.3264
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 919.2132
Zero-point vibrational energy (Hartree): 0.160799
Internal energy at 0 K (Hartree): -423.002382
Internal energy at 298.15 K (Hartree): -422.995362
Enthalpy at 298.15 K (Hartree): -422.994417
Free energy at 298.15 K (Hartree): -423.033265
Heat capacity at 298.15 K (cal/mol K): 29.281
Atomization energy at 0 K (kcal/mol): -1846.8154628101
Atomization energy at 298.15 K (kcal/mol): -1859.2972443291
Atomization enthalpy at 298.15 K (kcal/mol): -1869.965524838
Atomization free energy at 298.15 K (kcal/mol): -1716.683901408