Molecule SMILES: CC1C2CC2C2CCC12
Rotational constants A, B, C (GHz): 2.33504, 1.82585, 1.33155
Dipole moment mu (Debye): 0.2995
Isotropic polarizability alpha (Bohr^3): 87.24
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1079.7184
Zero-point vibrational energy (Hartree): 0.20854
Internal energy at 0 K (Hartree): -351.146313
Internal energy at 298.15 K (Hartree): -351.138388
Enthalpy at 298.15 K (Hartree): -351.137444
Free energy at 298.15 K (Hartree): -351.178261
Heat capacity at 298.15 K (cal/mol K): 32.881
Atomization energy at 0 K (kcal/mol): -2209.7999263871
Atomization energy at 298.15 K (kcal/mol): -2225.2692782551
Atomization enthalpy at 298.15 K (kcal/mol): -2238.310170293
Atomization free energy at 298.15 K (kcal/mol): -2054.1067858701