Molecule SMILES: CC12CCC1CCCC2
Rotational constants A, B, C (GHz): 2.20614, 1.60713, 1.29066
Dipole moment mu (Debye): 0.1414
Isotropic polarizability alpha (Bohr^3): 91.43
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3487
Electronic spatial extent r2 (Bohr^2): 1164.8818
Zero-point vibrational energy (Hartree): 0.231966
Internal energy at 0 K (Hartree): -352.375832
Internal energy at 298.15 K (Hartree): -352.367314
Enthalpy at 298.15 K (Hartree): -352.36637
Free energy at 298.15 K (Hartree): -352.408179
Heat capacity at 298.15 K (cal/mol K): 35.337
Atomization energy at 0 K (kcal/mol): -2353.482544644
Atomization energy at 298.15 K (kcal/mol): -2370.3568891631
Atomization enthalpy at 298.15 K (kcal/mol): -2384.583773211
Atomization free energy at 298.15 K (kcal/mol): -2184.6688184461