Molecule SMILES: CC1(C)CC2C3CC1C23
Rotational constants A, B, C (GHz): 2.82976, 1.59889, 1.43392
Dipole moment mu (Debye): 0.2157
Isotropic polarizability alpha (Bohr^3): 87.31
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 1056.4826
Zero-point vibrational energy (Hartree): 0.207536
Internal energy at 0 K (Hartree): -351.146423
Internal energy at 298.15 K (Hartree): -351.138398
Enthalpy at 298.15 K (Hartree): -351.137453
Free energy at 298.15 K (Hartree): -351.178091
Heat capacity at 298.15 K (cal/mol K): 33.831
Atomization energy at 0 K (kcal/mol): -2209.8689523771
Atomization energy at 298.15 K (kcal/mol): -2225.2755533451
Atomization enthalpy at 298.15 K (kcal/mol): -2238.315817874
Atomization free energy at 298.15 K (kcal/mol): -2054.0001093401