Molecule SMILES: CC1C2CC1C2C
Rotational constants A, B, C (GHz): 4.60166, 2.25013, 1.87851
Dipole moment mu (Debye): 0.141
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2861
LUMO energy (Hartree): 0.106
HOMO-LUMO gap (Hartree): 0.3921
Electronic spatial extent r2 (Bohr^2): 779.3598
Zero-point vibrational energy (Hartree): 0.172606
Internal energy at 0 K (Hartree): -273.735711
Internal energy at 298.15 K (Hartree): -273.72876
Enthalpy at 298.15 K (Hartree): -273.727816
Free energy at 298.15 K (Hartree): -273.766102
Heat capacity at 298.15 K (cal/mol K): 27.355
Atomization energy at 0 K (kcal/mol): -1760.182197779
Atomization energy at 298.15 K (kcal/mol): -1772.7072774191
Atomization enthalpy at 298.15 K (kcal/mol): -1783.377440455
Atomization free energy at 298.15 K (kcal/mol): -1635.137224331