Molecule SMILES: OC1CCCC2(CC2)C1
Rotational constants A, B, C (GHz): 2.56887, 1.3163, 1.00209
Dipole moment mu (Debye): 1.4659
Isotropic polarizability alpha (Bohr^3): 85.38
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 1270.3444
Zero-point vibrational energy (Hartree): 0.207669
Internal energy at 0 K (Hartree): -388.302742
Internal energy at 298.15 K (Hartree): -388.294108
Enthalpy at 298.15 K (Hartree): -388.293164
Free energy at 298.15 K (Hartree): -388.335469
Heat capacity at 298.15 K (cal/mol K): 35.094
Atomization energy at 0 K (kcal/mol): -2171.2846789851
Atomization energy at 298.15 K (kcal/mol): -2186.3084994631
Atomization enthalpy at 298.15 K (kcal/mol): -2199.349391501
Atomization free energy at 298.15 K (kcal/mol): -2015.8243443071