Molecule SMILES: CC1C2C3CC2C13C
Rotational constants A, B, C (GHz): 3.23918, 2.16065, 1.64713
Dipole moment mu (Debye): 0.2379
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): 0.0958
HOMO-LUMO gap (Hartree): 0.3725
Electronic spatial extent r2 (Bohr^2): 883.7675
Zero-point vibrational energy (Hartree): 0.177077
Internal energy at 0 K (Hartree): -311.805563
Internal energy at 298.15 K (Hartree): -311.798085
Enthalpy at 298.15 K (Hartree): -311.797141
Free energy at 298.15 K (Hartree): -311.836644
Heat capacity at 298.15 K (cal/mol K): 29.934
Atomization energy at 0 K (kcal/mol): -1900.166905499
Atomization energy at 298.15 K (kcal/mol): -1913.2504681491
Atomization enthalpy at 298.15 K (kcal/mol): -1924.512999681
Atomization free energy at 298.15 K (kcal/mol): -1766.427794856