Molecule SMILES: CC1CCC1(C)C
Rotational constants A, B, C (GHz): 3.09416, 2.42914, 2.00669
Dipole moment mu (Debye): 0.0751
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3577
Electronic spatial extent r2 (Bohr^2): 813.6898
Zero-point vibrational energy (Hartree): 0.194083
Internal energy at 0 K (Hartree): -274.989422
Internal energy at 298.15 K (Hartree): -274.981221
Enthalpy at 298.15 K (Hartree): -274.980277
Free energy at 298.15 K (Hartree): -275.020859
Heat capacity at 298.15 K (cal/mol K): 31.786
Atomization energy at 0 K (kcal/mol): -1919.045513764
Atomization energy at 298.15 K (kcal/mol): -1932.563312642
Atomization enthalpy at 298.15 K (kcal/mol): -1944.419467688
Atomization free energy at 298.15 K (kcal/mol): -1781.285952958