Molecule SMILES: OC12CC3CC1OC3C2
Rotational constants A, B, C (GHz): 2.64605, 1.92393, 1.80021
Dipole moment mu (Debye): 2.3838
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 882.0799
Zero-point vibrational energy (Hartree): 0.163057
Internal energy at 0 K (Hartree): -423.016429
Internal energy at 298.15 K (Hartree): -423.010007
Enthalpy at 298.15 K (Hartree): -423.009063
Free energy at 298.15 K (Hartree): -423.046716
Heat capacity at 298.15 K (cal/mol K): 28.195
Atomization energy at 0 K (kcal/mol): -1855.6300817331
Atomization energy at 298.15 K (kcal/mol): -1868.487113634
Atomization enthalpy at 298.15 K (kcal/mol): -1879.1560216521
Atomization free energy at 298.15 K (kcal/mol): -1725.124524967