Molecule SMILES: CCC1C(C)C1C1CC1
Rotational constants A, B, C (GHz): 2.57445, 0.9895, 0.83235
Dipole moment mu (Debye): 0.085
Isotropic polarizability alpha (Bohr^3): 94.02
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1551.8733
Zero-point vibrational energy (Hartree): 0.228255
Internal energy at 0 K (Hartree): -352.335477
Internal energy at 298.15 K (Hartree): -352.325006
Enthalpy at 298.15 K (Hartree): -352.324062
Free energy at 298.15 K (Hartree): -352.371581
Heat capacity at 298.15 K (cal/mol K): 39.014
Atomization energy at 0 K (kcal/mol): -2328.1594189491
Atomization energy at 298.15 K (kcal/mol): -2343.8082383911
Atomization enthalpy at 298.15 K (kcal/mol): -2358.035122439
Atomization free energy at 298.15 K (kcal/mol): -2161.703244064