Molecule SMILES: CC12CC3CC1CC3C2
Rotational constants A, B, C (GHz): 2.53988, 1.84551, 1.73514
Dipole moment mu (Debye): 0.0072
Isotropic polarizability alpha (Bohr^3): 87.33
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.367
Electronic spatial extent r2 (Bohr^2): 974.8079
Zero-point vibrational energy (Hartree): 0.211174
Internal energy at 0 K (Hartree): -351.16414
Internal energy at 298.15 K (Hartree): -351.157321
Enthalpy at 298.15 K (Hartree): -351.156377
Free energy at 298.15 K (Hartree): -351.194692
Heat capacity at 298.15 K (cal/mol K): 30.504
Atomization energy at 0 K (kcal/mol): -2220.98652933
Atomization energy at 298.15 K (kcal/mol): -2237.1499061521
Atomization enthalpy at 298.15 K (kcal/mol): -2250.19079819
Atomization free energy at 298.15 K (kcal/mol): -2064.417386249