Molecule SMILES: OC1CC2CC=CCC12
Rotational constants A, B, C (GHz): 2.36108, 1.73, 1.375
Dipole moment mu (Debye): 1.6996
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1042.3209
Zero-point vibrational energy (Hartree): 0.185052
Internal energy at 0 K (Hartree): -387.093318
Internal energy at 298.15 K (Hartree): -387.085403
Enthalpy at 298.15 K (Hartree): -387.084459
Free energy at 298.15 K (Hartree): -387.125952
Heat capacity at 298.15 K (cal/mol K): 31.961
Atomization energy at 0 K (kcal/mol): -2040.2118540831
Atomization energy at 298.15 K (kcal/mol): -2053.9097480441
Atomization enthalpy at 298.15 K (kcal/mol): -2065.764648072
Atomization free energy at 298.15 K (kcal/mol): -1898.0641228401