Molecule SMILES: CC12CCC1C1CCC21
Rotational constants A, B, C (GHz): 2.58244, 1.62715, 1.40739
Dipole moment mu (Debye): 0.1184
Isotropic polarizability alpha (Bohr^3): 88.08
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1078.0197
Zero-point vibrational energy (Hartree): 0.207435
Internal energy at 0 K (Hartree): -351.113999
Internal energy at 298.15 K (Hartree): -351.105983
Enthalpy at 298.15 K (Hartree): -351.105039
Free energy at 298.15 K (Hartree): -351.146115
Heat capacity at 298.15 K (cal/mol K): 33.224
Atomization energy at 0 K (kcal/mol): -2189.522600561
Atomization energy at 298.15 K (kcal/mol): -2204.9348491101
Atomization enthalpy at 298.15 K (kcal/mol): -2217.975741148
Atomization free energy at 298.15 K (kcal/mol): -2033.9348815561