Molecule SMILES: CC1C2CC3C(C)C1C23
Rotational constants A, B, C (GHz): 2.10853, 1.92324, 1.47224
Dipole moment mu (Debye): 0.1832
Isotropic polarizability alpha (Bohr^3): 88.09
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 1056.8843
Zero-point vibrational energy (Hartree): 0.207542
Internal energy at 0 K (Hartree): -351.120608
Internal energy at 298.15 K (Hartree): -351.112448
Enthalpy at 298.15 K (Hartree): -351.111504
Free energy at 298.15 K (Hartree): -351.152705
Heat capacity at 298.15 K (cal/mol K): 33.401
Atomization energy at 0 K (kcal/mol): -2193.669807542
Atomization energy at 298.15 K (kcal/mol): -2208.9916947951
Atomization enthalpy at 298.15 K (kcal/mol): -2222.032586833
Atomization free energy at 298.15 K (kcal/mol): -2038.0701658661