Molecule SMILES: C1CC11CCC2CC2C1
Rotational constants A, B, C (GHz): 3.12904, 1.36005, 1.15358
Dipole moment mu (Debye): 0.1275
Isotropic polarizability alpha (Bohr^3): 88.38
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 1172.9774
Zero-point vibrational energy (Hartree): 0.208787
Internal energy at 0 K (Hartree): -351.149315
Internal energy at 298.15 K (Hartree): -351.141369
Enthalpy at 298.15 K (Hartree): -351.140425
Free energy at 298.15 K (Hartree): -351.181421
Heat capacity at 298.15 K (cal/mol K): 33.112
Atomization energy at 0 K (kcal/mol): -2211.683708405
Atomization energy at 298.15 K (kcal/mol): -2227.1398825841
Atomization enthalpy at 298.15 K (kcal/mol): -2240.180774622
Atomization free energy at 298.15 K (kcal/mol): -2056.0897143101