Molecule SMILES: CC12CC3(C)CC1C23
Rotational constants A, B, C (GHz): 4.13444, 1.79673, 1.5692
Dipole moment mu (Debye): 0.2684
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0947
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 917.1513
Zero-point vibrational energy (Hartree): 0.177106
Internal energy at 0 K (Hartree): -311.833634
Internal energy at 298.15 K (Hartree): -311.826077
Enthalpy at 298.15 K (Hartree): -311.825133
Free energy at 298.15 K (Hartree): -311.864654
Heat capacity at 298.15 K (cal/mol K): 30.549
Atomization energy at 0 K (kcal/mol): -1917.781710638
Atomization energy at 298.15 K (kcal/mol): -1930.8157000771
Atomization enthalpy at 298.15 K (kcal/mol): -1942.078231609
Atomization free energy at 298.15 K (kcal/mol): -1784.004321946