Molecule SMILES: CC1C2CC1CCCC2
Rotational constants A, B, C (GHz): 2.4393, 1.47866, 1.22741
Dipole moment mu (Debye): 0.1051
Isotropic polarizability alpha (Bohr^3): 91.41
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3543
Electronic spatial extent r2 (Bohr^2): 1193.8404
Zero-point vibrational energy (Hartree): 0.232687
Internal energy at 0 K (Hartree): -352.369448
Internal energy at 298.15 K (Hartree): -352.361123
Enthalpy at 298.15 K (Hartree): -352.360178
Free energy at 298.15 K (Hartree): -352.40154
Heat capacity at 298.15 K (cal/mol K): 34.733
Atomization energy at 0 K (kcal/mol): -2349.476527188
Atomization energy at 298.15 K (kcal/mol): -2366.4719809441
Atomization enthalpy at 298.15 K (kcal/mol): -2380.698237483
Atomization free energy at 298.15 K (kcal/mol): -2180.5027861951