Molecule SMILES: CC1(C)C2C3CC1CC23
Rotational constants A, B, C (GHz): 2.5937, 1.79078, 1.57574
Dipole moment mu (Debye): 0.0667
Isotropic polarizability alpha (Bohr^3): 87.03
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3444
Electronic spatial extent r2 (Bohr^2): 1008.9914
Zero-point vibrational energy (Hartree): 0.208615
Internal energy at 0 K (Hartree): -351.175686
Internal energy at 298.15 K (Hartree): -351.167889
Enthalpy at 298.15 K (Hartree): -351.166945
Free energy at 298.15 K (Hartree): -351.20717
Heat capacity at 298.15 K (cal/mol K): 33.142
Atomization energy at 0 K (kcal/mol): -2228.231748244
Atomization energy at 298.15 K (kcal/mol): -2243.7814212641
Atomization enthalpy at 298.15 K (kcal/mol): -2256.822313302
Atomization free energy at 298.15 K (kcal/mol): -2072.2474435511