Molecule SMILES: CCC1(C)C2C3CC1C23
Rotational constants A, B, C (GHz): 2.73631, 1.52965, 1.25848
Dipole moment mu (Debye): 0.2298
Isotropic polarizability alpha (Bohr^3): 87.94
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1128.0631
Zero-point vibrational energy (Hartree): 0.206223
Internal energy at 0 K (Hartree): -351.11071
Internal energy at 298.15 K (Hartree): -351.102134
Enthalpy at 298.15 K (Hartree): -351.10119
Free energy at 298.15 K (Hartree): -351.143431
Heat capacity at 298.15 K (cal/mol K): 34.768
Atomization energy at 0 K (kcal/mol): -2187.45872346
Atomization energy at 298.15 K (kcal/mol): -2202.5195669691
Atomization enthalpy at 298.15 K (kcal/mol): -2215.560459007
Atomization free energy at 298.15 K (kcal/mol): -2032.2506474001