Molecule SMILES: C1C2CC1CCC2
Rotational constants A, B, C (GHz): 3.77076, 3.17461, 2.47627
Dipole moment mu (Debye): 0.0753
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3551
Electronic spatial extent r2 (Bohr^2): 661.041
Zero-point vibrational energy (Hartree): 0.175932
Internal energy at 0 K (Hartree): -273.787799
Internal energy at 298.15 K (Hartree): -273.781987
Enthalpy at 298.15 K (Hartree): -273.781043
Free energy at 298.15 K (Hartree): -273.816951
Heat capacity at 298.15 K (cal/mol K): 24.312
Atomization energy at 0 K (kcal/mol): -1792.867886571
Atomization energy at 298.15 K (kcal/mol): -1806.1076989621
Atomization enthalpy at 298.15 K (kcal/mol): -1816.777861998
Atomization free energy at 298.15 K (kcal/mol): -1667.045429472