Molecule SMILES: C1CC11C2CC1C21CC1
Rotational constants A, B, C (GHz): 3.28578, 1.44855, 1.17726
Dipole moment mu (Debye): 0.0205
Isotropic polarizability alpha (Bohr^3): 88.37
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.1055
HOMO-LUMO gap (Hartree): 0.3613
Electronic spatial extent r2 (Bohr^2): 1121.7496
Zero-point vibrational energy (Hartree): 0.182971
Internal energy at 0 K (Hartree): -349.862121
Internal energy at 298.15 K (Hartree): -349.854408
Enthalpy at 298.15 K (Hartree): -349.853464
Free energy at 298.15 K (Hartree): -349.89382
Heat capacity at 298.15 K (cal/mol K): 32.128
Atomization energy at 0 K (kcal/mol): -2031.809508573
Atomization energy at 298.15 K (kcal/mol): -2045.6347868611
Atomization enthalpy at 298.15 K (kcal/mol): -2057.489686889
Atomization free energy at 298.15 K (kcal/mol): -1889.3310800871