Molecule SMILES: CC1(C)CCC1C1CC1
Rotational constants A, B, C (GHz): 2.49151, 1.17668, 1.0128
Dipole moment mu (Debye): 0.0906
Isotropic polarizability alpha (Bohr^3): 92.85
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3408
Electronic spatial extent r2 (Bohr^2): 1360.8396
Zero-point vibrational energy (Hartree): 0.228544
Internal energy at 0 K (Hartree): -352.342916
Internal energy at 298.15 K (Hartree): -352.333112
Enthalpy at 298.15 K (Hartree): -352.332168
Free energy at 298.15 K (Hartree): -352.37723
Heat capacity at 298.15 K (cal/mol K): 38.409
Atomization energy at 0 K (kcal/mol): -2332.8274584
Atomization energy at 298.15 K (kcal/mol): -2348.8948263451
Atomization enthalpy at 298.15 K (kcal/mol): -2363.121710393
Atomization free energy at 298.15 K (kcal/mol): -2165.2480424051