Molecule SMILES: CCC12CC3C(C1)C23
Rotational constants A, B, C (GHz): 4.36491, 1.65724, 1.54178
Dipole moment mu (Debye): 0.312
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 928.4846
Zero-point vibrational energy (Hartree): 0.17814
Internal energy at 0 K (Hartree): -311.825934
Internal energy at 298.15 K (Hartree): -311.818645
Enthalpy at 298.15 K (Hartree): -311.817701
Free energy at 298.15 K (Hartree): -311.85728
Heat capacity at 298.15 K (cal/mol K): 29.233
Atomization energy at 0 K (kcal/mol): -1912.949891338
Atomization energy at 298.15 K (kcal/mol): -1926.1520531891
Atomization enthalpy at 298.15 K (kcal/mol): -1937.414584721
Atomization free energy at 298.15 K (kcal/mol): -1779.37707058