Molecule SMILES: CCCC1CC(C)C1C
Rotational constants A, B, C (GHz): 3.32784, 0.76852, 0.69363
Dipole moment mu (Debye): 0.1395
Isotropic polarizability alpha (Bohr^3): 96.64
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3534
Electronic spatial extent r2 (Bohr^2): 1815.141
Zero-point vibrational energy (Hartree): 0.251377
Internal energy at 0 K (Hartree): -353.563679
Internal energy at 298.15 K (Hartree): -353.552753
Enthalpy at 298.15 K (Hartree): -353.551809
Free energy at 298.15 K (Hartree): -353.599669
Heat capacity at 298.15 K (cal/mol K): 41.137
Atomization energy at 0 K (kcal/mol): -2471.015607853
Atomization energy at 298.15 K (kcal/mol): -2488.1560161881
Atomization enthalpy at 298.15 K (kcal/mol): -2503.568892246
Atomization free energy at 298.15 K (kcal/mol): -2291.1169351701