Molecule SMILES: CC12C3C4C3C1(C)C24C
Rotational constants A, B, C (GHz): 1.90755, 1.77023, 1.7693
Dipole moment mu (Debye): 0.3033
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1038.4463
Zero-point vibrational energy (Hartree): 0.18026
Internal energy at 0 K (Hartree): -349.864523
Internal energy at 298.15 K (Hartree): -349.855498
Enthalpy at 298.15 K (Hartree): -349.854554
Free energy at 298.15 K (Hartree): -349.897457
Heat capacity at 298.15 K (cal/mol K): 35.049
Atomization energy at 0 K (kcal/mol): -2033.3167851911
Atomization energy at 298.15 K (kcal/mol): -2046.3187716711
Atomization enthalpy at 298.15 K (kcal/mol): -2058.173671699
Atomization free energy at 298.15 K (kcal/mol): -1891.61333032