Molecule SMILES: CCCC12CC3C1CC23
Rotational constants A, B, C (GHz): 3.60621, 1.01347, 0.91861
Dipole moment mu (Debye): 0.22
Isotropic polarizability alpha (Bohr^3): 90.55
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): 0.0929
HOMO-LUMO gap (Hartree): 0.3699
Electronic spatial extent r2 (Bohr^2): 1407.608
Zero-point vibrational energy (Hartree): 0.206059
Internal energy at 0 K (Hartree): -351.09058
Internal energy at 298.15 K (Hartree): -351.081896
Enthalpy at 298.15 K (Hartree): -351.080952
Free energy at 298.15 K (Hartree): -351.124373
Heat capacity at 298.15 K (cal/mol K): 33.903
Atomization energy at 0 K (kcal/mol): -2174.82696729
Atomization energy at 298.15 K (kcal/mol): -2189.820039827
Atomization enthalpy at 298.15 K (kcal/mol): -2202.860931865
Atomization free energy at 298.15 K (kcal/mol): -2020.2915808781