Molecule SMILES: CC12CC1OCC21CO1
Rotational constants A, B, C (GHz): 2.39801, 1.86281, 1.31179
Dipole moment mu (Debye): 2.1016
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1019.0063
Zero-point vibrational energy (Hartree): 0.158896
Internal energy at 0 K (Hartree): -422.992224
Internal energy at 298.15 K (Hartree): -422.984161
Enthalpy at 298.15 K (Hartree): -422.983216
Free energy at 298.15 K (Hartree): -423.024483
Heat capacity at 298.15 K (cal/mol K): 31.65
Atomization energy at 0 K (kcal/mol): -1840.4412263881
Atomization energy at 298.15 K (kcal/mol): -1852.26851602
Atomization enthalpy at 298.15 K (kcal/mol): -1862.9367965291
Atomization free energy at 298.15 K (kcal/mol): -1711.17311737