Molecule SMILES: CC1CC=CC11CCC1
Rotational constants A, B, C (GHz): 2.48444, 1.51952, 1.14595
Dipole moment mu (Debye): 0.1667
Isotropic polarizability alpha (Bohr^3): 90.94
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1186.2113
Zero-point vibrational energy (Hartree): 0.20718
Internal energy at 0 K (Hartree): -351.162761
Internal energy at 298.15 K (Hartree): -351.15419
Enthalpy at 298.15 K (Hartree): -351.153246
Free energy at 298.15 K (Hartree): -351.195707
Heat capacity at 298.15 K (cal/mol K): 34.35
Atomization energy at 0 K (kcal/mol): -2220.121194419
Atomization energy at 298.15 K (kcal/mol): -2235.1851754731
Atomization enthalpy at 298.15 K (kcal/mol): -2248.226067511
Atomization free energy at 298.15 K (kcal/mol): -2065.0543078841