Molecule SMILES: OC1CC11C2C3CC1C23
Rotational constants A, B, C (GHz): 3.38962, 1.38114, 1.31366
Dipole moment mu (Debye): 1.6415
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1046.3411
Zero-point vibrational energy (Hartree): 0.159856
Internal energy at 0 K (Hartree): -385.80961
Internal energy at 298.15 K (Hartree): -385.802148
Enthalpy at 298.15 K (Hartree): -385.801204
Free energy at 298.15 K (Hartree): -385.841282
Heat capacity at 298.15 K (cal/mol K): 30.492
Atomization energy at 0 K (kcal/mol): -1862.5251506251
Atomization energy at 298.15 K (kcal/mol): -1874.730200675
Atomization enthalpy at 298.15 K (kcal/mol): -1885.399108693
Atomization free energy at 298.15 K (kcal/mol): -1733.1447174961