Molecule SMILES: CCC1CC1CC
Rotational constants A, B, C (GHz): 5.99498, 1.26714, 1.16532
Dipole moment mu (Debye): 0.1171
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0941
HOMO-LUMO gap (Hartree): 0.3568
Electronic spatial extent r2 (Bohr^2): 1119.7971
Zero-point vibrational energy (Hartree): 0.194358
Internal energy at 0 K (Hartree): -274.983122
Internal energy at 298.15 K (Hartree): -274.974445
Enthalpy at 298.15 K (Hartree): -274.973501
Free energy at 298.15 K (Hartree): -275.0162
Heat capacity at 298.15 K (cal/mol K): 31.674
Atomization energy at 0 K (kcal/mol): -1915.092207064
Atomization energy at 298.15 K (kcal/mol): -1928.311311658
Atomization enthalpy at 298.15 K (kcal/mol): -1940.167466704
Atomization free energy at 298.15 K (kcal/mol): -1778.3623885271