Molecule SMILES: C1CC1C2(CC2)C3CC3
Rotational constants A, B, C (GHz): 2.87289, 1.20317, 1.0089
Dipole moment mu (Debye): 0.16
Isotropic polarizability alpha (Bohr^3): 88.97
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0969
HOMO-LUMO gap (Hartree): 0.3465
Electronic spatial extent r2 (Bohr^2): 1300.2197
Zero-point vibrational energy (Hartree): 0.206213
Internal energy at 0 K (Hartree): -351.113188
Internal energy at 298.15 K (Hartree): -351.104224
Enthalpy at 298.15 K (Hartree): -351.103279
Free energy at 298.15 K (Hartree): -351.147158
Heat capacity at 298.15 K (cal/mol K): 35.39
Atomization energy at 0 K (kcal/mol): -2189.013690762
Atomization energy at 298.15 K (kcal/mol): -2203.8310607791
Atomization enthalpy at 298.15 K (kcal/mol): -2216.871325308
Atomization free energy at 298.15 K (kcal/mol): -2034.589373443