Molecule SMILES: CC1CC1(C)C1CCC1
Rotational constants A, B, C (GHz): 3.12805, 1.04101, 0.91289
Dipole moment mu (Debye): 0.1476
Isotropic polarizability alpha (Bohr^3): 93.07
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3359
Electronic spatial extent r2 (Bohr^2): 1438.674
Zero-point vibrational energy (Hartree): 0.228673
Internal energy at 0 K (Hartree): -352.341165
Internal energy at 298.15 K (Hartree): -352.331248
Enthalpy at 298.15 K (Hartree): -352.330303
Free energy at 298.15 K (Hartree): -352.375685
Heat capacity at 298.15 K (cal/mol K): 38.292
Atomization energy at 0 K (kcal/mol): -2331.728690141
Atomization energy at 298.15 K (kcal/mol): -2347.7251495691
Atomization enthalpy at 298.15 K (kcal/mol): -2361.951406108
Atomization free energy at 298.15 K (kcal/mol): -2164.278541