Molecule SMILES: CC1CC2C3CC(C1)C23
Rotational constants A, B, C (GHz): 3.17116, 1.41708, 1.20585
Dipole moment mu (Debye): 0.2664
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1144.0157
Zero-point vibrational energy (Hartree): 0.209071
Internal energy at 0 K (Hartree): -351.147213
Internal energy at 298.15 K (Hartree): -351.139477
Enthalpy at 298.15 K (Hartree): -351.138532
Free energy at 298.15 K (Hartree): -351.178954
Heat capacity at 298.15 K (cal/mol K): 32.446
Atomization energy at 0 K (kcal/mol): -2210.3646844871
Atomization energy at 298.15 K (kcal/mol): -2225.9526355561
Atomization enthalpy at 298.15 K (kcal/mol): -2238.992900085
Atomization free energy at 298.15 K (kcal/mol): -2054.541649607