Molecule SMILES: CC1C2C3C(C)C2C13
Rotational constants A, B, C (GHz): 5.66426, 1.43282, 1.39128
Dipole moment mu (Debye): 0.001
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): 0.0958
HOMO-LUMO gap (Hartree): 0.3744
Electronic spatial extent r2 (Bohr^2): 998.6975
Zero-point vibrational energy (Hartree): 0.177337
Internal energy at 0 K (Hartree): -311.800687
Internal energy at 298.15 K (Hartree): -311.793321
Enthalpy at 298.15 K (Hartree): -311.792377
Free energy at 298.15 K (Hartree): -311.831765
Heat capacity at 298.15 K (cal/mol K): 29.453
Atomization energy at 0 K (kcal/mol): -1897.107171615
Atomization energy at 298.15 K (kcal/mol): -1910.2610152731
Atomization enthalpy at 298.15 K (kcal/mol): -1921.523546805
Atomization free energy at 298.15 K (kcal/mol): -1763.3661784451