Molecule SMILES: OC1C2C3CC2C13
Rotational constants A, B, C (GHz): 7.15977, 2.30066, 2.23
Dipole moment mu (Debye): 1.5147
Isotropic polarizability alpha (Bohr^3): 60.59
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 633.7925
Zero-point vibrational energy (Hartree): 0.126275
Internal energy at 0 K (Hartree): -308.434866
Internal energy at 298.15 K (Hartree): -308.42932
Enthalpy at 298.15 K (Hartree): -308.428376
Free energy at 298.15 K (Hartree): -308.463819
Heat capacity at 298.15 K (cal/mol K): 22.367
Atomization energy at 0 K (kcal/mol): -1435.408639739
Atomization energy at 298.15 K (kcal/mol): -1445.260531039
Atomization enthalpy at 298.15 K (kcal/mol): -1453.558710055
Atomization free energy at 298.15 K (kcal/mol): -1335.947208221