Molecule SMILES: OC1CCCC2CC2C1
Rotational constants A, B, C (GHz): 2.47191, 1.38251, 0.97293
Dipole moment mu (Debye): 1.529
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1270.8707
Zero-point vibrational energy (Hartree): 0.208497
Internal energy at 0 K (Hartree): -388.29508
Internal energy at 298.15 K (Hartree): -388.28662
Enthalpy at 298.15 K (Hartree): -388.285676
Free energy at 298.15 K (Hartree): -388.327596
Heat capacity at 298.15 K (cal/mol K): 34.54
Atomization energy at 0 K (kcal/mol): -2166.476705027
Atomization energy at 298.15 K (kcal/mol): -2181.6097120711
Atomization enthalpy at 298.15 K (kcal/mol): -2194.650604109
Atomization free energy at 298.15 K (kcal/mol): -2010.88396595