Molecule SMILES: C1C2CC3CC4C2C1C34
Rotational constants A, B, C (GHz): 2.97048, 2.06477, 1.7122
Dipole moment mu (Debye): 0.0115
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 897.0725
Zero-point vibrational energy (Hartree): 0.187625
Internal energy at 0 K (Hartree): -349.914624
Internal energy at 298.15 K (Hartree): -349.908593
Enthalpy at 298.15 K (Hartree): -349.907649
Free energy at 298.15 K (Hartree): -349.944508
Heat capacity at 298.15 K (cal/mol K): 27.353
Atomization energy at 0 K (kcal/mol): -2064.7556136
Atomization energy at 298.15 K (kcal/mol): -2079.6363620261
Atomization enthalpy at 298.15 K (kcal/mol): -2091.491262054
Atomization free energy at 298.15 K (kcal/mol): -1921.138256279