Molecule SMILES: C1C2CC(C12)C1CCC1
Rotational constants A, B, C (GHz): 4.42471, 0.94912, 0.84943
Dipole moment mu (Debye): 0.2548
Isotropic polarizability alpha (Bohr^3): 89.93
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 1442.8673
Zero-point vibrational energy (Hartree): 0.207559
Internal energy at 0 K (Hartree): -351.115616
Internal energy at 298.15 K (Hartree): -351.107298
Enthalpy at 298.15 K (Hartree): -351.106353
Free energy at 298.15 K (Hartree): -351.148917
Heat capacity at 298.15 K (cal/mol K): 32.914
Atomization energy at 0 K (kcal/mol): -2190.537282614
Atomization energy at 298.15 K (kcal/mol): -2205.7600234451
Atomization enthalpy at 298.15 K (kcal/mol): -2218.800287974
Atomization free energy at 298.15 K (kcal/mol): -2035.693161774