Molecule SMILES: CC1C2C3C(C)C2(C)C13
Rotational constants A, B, C (GHz): 2.9088, 1.35875, 1.1079
Dipole moment mu (Debye): 0.2055
Isotropic polarizability alpha (Bohr^3): 90.66
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.094
HOMO-LUMO gap (Hartree): 0.3661
Electronic spatial extent r2 (Bohr^2): 1231.5812
Zero-point vibrational energy (Hartree): 0.204872
Internal energy at 0 K (Hartree): -351.096881
Internal energy at 298.15 K (Hartree): -351.087866
Enthalpy at 298.15 K (Hartree): -351.086922
Free energy at 298.15 K (Hartree): -351.129789
Heat capacity at 298.15 K (cal/mol K): 35.719
Atomization energy at 0 K (kcal/mol): -2178.780901499
Atomization energy at 298.15 K (kcal/mol): -2193.5662685571
Atomization enthalpy at 298.15 K (kcal/mol): -2206.607160595
Atomization free energy at 298.15 K (kcal/mol): -2023.6901696221