Molecule SMILES: CC1C(C)C11CCC1C
Rotational constants A, B, C (GHz): 2.27902, 1.19561, 1.12953
Dipole moment mu (Debye): 0.0532
Isotropic polarizability alpha (Bohr^3): 93.41
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 1334.6144
Zero-point vibrational energy (Hartree): 0.227719
Internal energy at 0 K (Hartree): -352.345339
Internal energy at 298.15 K (Hartree): -352.334931
Enthalpy at 298.15 K (Hartree): -352.333986
Free energy at 298.15 K (Hartree): -352.380378
Heat capacity at 298.15 K (cal/mol K): 39.288
Atomization energy at 0 K (kcal/mol): -2334.3479127071
Atomization energy at 298.15 K (kcal/mol): -2350.0362652161
Atomization enthalpy at 298.15 K (kcal/mol): -2364.262521755
Atomization free energy at 298.15 K (kcal/mol): -2167.2234407371