Molecule SMILES: C1C2CC1C1C3CC1C23
Rotational constants A, B, C (GHz): 3.63665, 1.67026, 1.64919
Dipole moment mu (Debye): 0.1363
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.0956
HOMO-LUMO gap (Hartree): 0.3667
Electronic spatial extent r2 (Bohr^2): 934.0363
Zero-point vibrational energy (Hartree): 0.187521
Internal energy at 0 K (Hartree): -349.887804
Internal energy at 298.15 K (Hartree): -349.881851
Enthalpy at 298.15 K (Hartree): -349.880907
Free energy at 298.15 K (Hartree): -349.91759
Heat capacity at 298.15 K (cal/mol K): 27.351
Atomization energy at 0 K (kcal/mol): -2047.9258222201
Atomization energy at 298.15 K (kcal/mol): -2062.8555163481
Atomization enthalpy at 298.15 K (kcal/mol): -2074.710416376
Atomization free energy at 298.15 K (kcal/mol): -1904.2469690171