Molecule SMILES: CC1=CCCC12CC2
Rotational constants A, B, C (GHz): 2.74448, 2.25157, 1.41861
Dipole moment mu (Debye): 0.1584
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 948.2671
Zero-point vibrational energy (Hartree): 0.177857
Internal energy at 0 K (Hartree): -311.879772
Internal energy at 298.15 K (Hartree): -311.871912
Enthalpy at 298.15 K (Hartree): -311.870968
Free energy at 298.15 K (Hartree): -311.911706
Heat capacity at 298.15 K (cal/mol K): 30.702
Atomization energy at 0 K (kcal/mol): -1946.73372088
Atomization energy at 298.15 K (kcal/mol): -1959.5775750921
Atomization enthalpy at 298.15 K (kcal/mol): -1970.840106624
Atomization free energy at 298.15 K (kcal/mol): -1813.529875414