Molecule SMILES: CCC12CCC1CCC2
Rotational constants A, B, C (GHz): 2.49538, 1.38357, 1.14667
Dipole moment mu (Debye): 0.0969
Isotropic polarizability alpha (Bohr^3): 91.32
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3502
Electronic spatial extent r2 (Bohr^2): 1243.9354
Zero-point vibrational energy (Hartree): 0.23116
Internal energy at 0 K (Hartree): -352.374073
Internal energy at 298.15 K (Hartree): -352.365166
Enthalpy at 298.15 K (Hartree): -352.364222
Free energy at 298.15 K (Hartree): -352.407344
Heat capacity at 298.15 K (cal/mol K): 35.729
Atomization energy at 0 K (kcal/mol): -2352.3787563131
Atomization energy at 298.15 K (kcal/mol): -2369.0089998311
Atomization enthalpy at 298.15 K (kcal/mol): -2383.235883879
Atomization free energy at 298.15 K (kcal/mol): -2184.1448484311