Molecule SMILES: OC12CCC34CC(C13)C24
Rotational constants A, B, C (GHz): 2.91761, 1.98206, 1.41262
Dipole moment mu (Debye): 1.4777
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 944.1154
Zero-point vibrational energy (Hartree): 0.16096
Internal energy at 0 K (Hartree): -385.810518
Internal energy at 298.15 K (Hartree): -385.803664
Enthalpy at 298.15 K (Hartree): -385.80272
Free energy at 298.15 K (Hartree): -385.841171
Heat capacity at 298.15 K (cal/mol K): 29.23
Atomization energy at 0 K (kcal/mol): -1863.0949287971
Atomization energy at 298.15 K (kcal/mol): -1875.6815043191
Atomization enthalpy at 298.15 K (kcal/mol): -1886.350412337
Atomization free energy at 298.15 K (kcal/mol): -1733.075063997