Molecule SMILES: CC(C)C12CC3CC1C23
Rotational constants A, B, C (GHz): 3.24544, 1.242, 1.14835
Dipole moment mu (Debye): 0.2897
Isotropic polarizability alpha (Bohr^3): 88.85
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1217.8123
Zero-point vibrational energy (Hartree): 0.206173
Internal energy at 0 K (Hartree): -351.114929
Internal energy at 298.15 K (Hartree): -351.106232
Enthalpy at 298.15 K (Hartree): -351.105288
Free energy at 298.15 K (Hartree): -351.148045
Heat capacity at 298.15 K (cal/mol K): 34.7
Atomization energy at 0 K (kcal/mol): -2190.1061839311
Atomization energy at 298.15 K (kcal/mol): -2205.0910988511
Atomization enthalpy at 298.15 K (kcal/mol): -2218.131990889
Atomization free energy at 298.15 K (kcal/mol): -2035.1459739261