Molecule SMILES: CC1CC2C3CC1CC23
Rotational constants A, B, C (GHz): 2.76449, 1.63137, 1.46827
Dipole moment mu (Debye): 0.0517
Isotropic polarizability alpha (Bohr^3): 87.1
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1045.6191
Zero-point vibrational energy (Hartree): 0.210508
Internal energy at 0 K (Hartree): -351.182188
Internal energy at 298.15 K (Hartree): -351.174795
Enthalpy at 298.15 K (Hartree): -351.17385
Free energy at 298.15 K (Hartree): -351.213572
Heat capacity at 298.15 K (cal/mol K): 31.463
Atomization energy at 0 K (kcal/mol): -2232.311811762
Atomization energy at 298.15 K (kcal/mol): -2248.1149984181
Atomization enthalpy at 298.15 K (kcal/mol): -2261.155262947
Atomization free energy at 298.15 K (kcal/mol): -2076.2647561691