Molecule SMILES: CC1C2CC2CC1(C)C
Rotational constants A, B, C (GHz): 2.15119, 1.61552, 1.27796
Dipole moment mu (Debye): 0.2079
Isotropic polarizability alpha (Bohr^3): 90.97
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 1174.7371
Zero-point vibrational energy (Hartree): 0.229625
Internal energy at 0 K (Hartree): -352.36597
Internal energy at 298.15 K (Hartree): -352.35663
Enthalpy at 298.15 K (Hartree): -352.355686
Free energy at 298.15 K (Hartree): -352.398985
Heat capacity at 298.15 K (cal/mol K): 38.03
Atomization energy at 0 K (kcal/mol): -2347.294050886
Atomization energy at 298.15 K (kcal/mol): -2363.6525830071
Atomization enthalpy at 298.15 K (kcal/mol): -2377.879467055
Atomization free energy at 298.15 K (kcal/mol): -2178.8995007