Molecule SMILES: CC1C2C3CC1CCC23
Rotational constants A, B, C (GHz): 2.58601, 1.6993, 1.51454
Dipole moment mu (Debye): 0.0473
Isotropic polarizability alpha (Bohr^3): 87.11
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 1038.1747
Zero-point vibrational energy (Hartree): 0.210358
Internal energy at 0 K (Hartree): -351.182996
Internal energy at 298.15 K (Hartree): -351.175451
Enthalpy at 298.15 K (Hartree): -351.174506
Free energy at 298.15 K (Hartree): -351.214567
Heat capacity at 298.15 K (cal/mol K): 31.617
Atomization energy at 0 K (kcal/mol): -2232.818839034
Atomization energy at 298.15 K (kcal/mol): -2248.5266443221
Atomization enthalpy at 298.15 K (kcal/mol): -2261.566908851
Atomization free energy at 298.15 K (kcal/mol): -2076.889127624