Molecule SMILES: CCC12CC1(C)C(C)C2
Rotational constants A, B, C (GHz): 2.52618, 1.1866, 1.01372
Dipole moment mu (Debye): 0.2688
Isotropic polarizability alpha (Bohr^3): 93.63
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1373.6775
Zero-point vibrational energy (Hartree): 0.227803
Internal energy at 0 K (Hartree): -352.348681
Internal energy at 298.15 K (Hartree): -352.338452
Enthalpy at 298.15 K (Hartree): -352.337508
Free energy at 298.15 K (Hartree): -352.383362
Heat capacity at 298.15 K (cal/mol K): 39.271
Atomization energy at 0 K (kcal/mol): -2336.445047785
Atomization energy at 298.15 K (kcal/mol): -2352.2457244051
Atomization enthalpy at 298.15 K (kcal/mol): -2366.472608453
Atomization free energy at 298.15 K (kcal/mol): -2169.095927593