Molecule SMILES: CCCC1CC2CC12
Rotational constants A, B, C (GHz): 5.18968, 1.02605, 0.97028
Dipole moment mu (Debye): 0.2756
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 1312.9632
Zero-point vibrational energy (Hartree): 0.20095
Internal energy at 0 K (Hartree): -313.047352
Internal energy at 298.15 K (Hartree): -313.038896
Enthalpy at 298.15 K (Hartree): -313.037952
Free energy at 298.15 K (Hartree): -313.080535
Heat capacity at 298.15 K (cal/mol K): 32.231
Atomization energy at 0 K (kcal/mol): -2051.549059186
Atomization energy at 298.15 K (kcal/mol): -2065.7960235221
Atomization enthalpy at 298.15 K (kcal/mol): -2078.244547064
Atomization free energy at 298.15 K (kcal/mol): -1905.758010689