Molecule SMILES: CC12C3C4C1C4(C)C23
Rotational constants A, B, C (GHz): 4.56945, 1.77107, 1.69686
Dipole moment mu (Debye): 0.1618
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 868.6839
Zero-point vibrational energy (Hartree): 0.152654
Internal energy at 0 K (Hartree): -310.569375
Internal energy at 298.15 K (Hartree): -310.562106
Enthalpy at 298.15 K (Hartree): -310.561162
Free energy at 298.15 K (Hartree): -310.600216
Heat capacity at 298.15 K (cal/mol K): 28.943
Atomization energy at 0 K (kcal/mol): -1752.299429721
Atomization energy at 298.15 K (kcal/mol): -1763.7370362641
Atomization enthalpy at 298.15 K (kcal/mol): -1773.813575786
Atomization free energy at 298.15 K (kcal/mol): -1631.78067869