Molecule SMILES: OC12CC3C4C3C1CC24
Rotational constants A, B, C (GHz): 2.80166, 2.20552, 1.67511
Dipole moment mu (Debye): 1.3385
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 866.3966
Zero-point vibrational energy (Hartree): 0.162721
Internal energy at 0 K (Hartree): -385.875149
Internal energy at 298.15 K (Hartree): -385.868824
Enthalpy at 298.15 K (Hartree): -385.86788
Free energy at 298.15 K (Hartree): -385.90521
Heat capacity at 298.15 K (cal/mol K): 28.101
Atomization energy at 0 K (kcal/mol): -1903.6514629761
Atomization energy at 298.15 K (kcal/mol): -1916.569990759
Atomization enthalpy at 298.15 K (kcal/mol): -1927.238898777
Atomization free energy at 298.15 K (kcal/mol): -1773.2601128481