Molecule SMILES: CC1CC2CC1C2
Rotational constants A, B, C (GHz): 4.65879, 2.48404, 2.30475
Dipole moment mu (Debye): 0.0627
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2924
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.384
Electronic spatial extent r2 (Bohr^2): 698.5492
Zero-point vibrational energy (Hartree): 0.174636
Internal energy at 0 K (Hartree): -273.780933
Internal energy at 298.15 K (Hartree): -273.774787
Enthalpy at 298.15 K (Hartree): -273.773843
Free energy at 298.15 K (Hartree): -273.81042
Heat capacity at 298.15 K (cal/mol K): 25.334
Atomization energy at 0 K (kcal/mol): -1788.559409777
Atomization energy at 298.15 K (kcal/mol): -1801.589634162
Atomization enthalpy at 298.15 K (kcal/mol): -1812.259797198
Atomization free energy at 298.15 K (kcal/mol): -1662.9471681931