Molecule SMILES: CCC12CC3C1C2C3C
Rotational constants A, B, C (GHz): 3.58839, 1.11108, 1.04154
Dipole moment mu (Debye): 0.2632
Isotropic polarizability alpha (Bohr^3): 89.71
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1309.2162
Zero-point vibrational energy (Hartree): 0.205998
Internal energy at 0 K (Hartree): -351.117533
Internal energy at 298.15 K (Hartree): -351.108711
Enthalpy at 298.15 K (Hartree): -351.107767
Free energy at 298.15 K (Hartree): -351.150759
Heat capacity at 298.15 K (cal/mol K): 34.881
Atomization energy at 0 K (kcal/mol): -2191.740217367
Atomization energy at 298.15 K (kcal/mol): -2206.6466936621
Atomization enthalpy at 298.15 K (kcal/mol): -2219.6875857
Atomization free energy at 298.15 K (kcal/mol): -2036.8490333521