Molecule SMILES: OC12C3CC1C1CC3C21
Rotational constants A, B, C (GHz): 2.97042, 1.88085, 1.71453
Dipole moment mu (Debye): 1.13
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 889.2282
Zero-point vibrational energy (Hartree): 0.161432
Internal energy at 0 K (Hartree): -385.821778
Internal energy at 298.15 K (Hartree): -385.815237
Enthalpy at 298.15 K (Hartree): -385.814293
Free energy at 298.15 K (Hartree): -385.852096
Heat capacity at 298.15 K (cal/mol K): 28.536
Atomization energy at 0 K (kcal/mol): -1870.160680137
Atomization energy at 298.15 K (kcal/mol): -1882.9436659761
Atomization enthalpy at 298.15 K (kcal/mol): -1893.612573994
Atomization free energy at 298.15 K (kcal/mol): -1739.930599822