Molecule SMILES: CC1C2C3CC1CC23C
Rotational constants A, B, C (GHz): 3.01707, 1.46053, 1.36418
Dipole moment mu (Debye): 0.0745
Isotropic polarizability alpha (Bohr^3): 88.32
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0924
HOMO-LUMO gap (Hartree): 0.3408
Electronic spatial extent r2 (Bohr^2): 1104.6862
Zero-point vibrational energy (Hartree): 0.208528
Internal energy at 0 K (Hartree): -351.182591
Internal energy at 298.15 K (Hartree): -351.174615
Enthalpy at 298.15 K (Hartree): -351.17367
Free energy at 298.15 K (Hartree): -351.214339
Heat capacity at 298.15 K (cal/mol K): 33.238
Atomization energy at 0 K (kcal/mol): -2232.564697889
Atomization energy at 298.15 K (kcal/mol): -2248.0020467981
Atomization enthalpy at 298.15 K (kcal/mol): -2261.042311327
Atomization free energy at 298.15 K (kcal/mol): -2076.7460555721