Molecule SMILES: C1C2CCCC12
Rotational constants A, B, C (GHz): 5.54659, 4.21741, 3.10185
Dipole moment mu (Debye): 0.1741
Isotropic polarizability alpha (Bohr^3): 59.15
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3524
Electronic spatial extent r2 (Bohr^2): 507.8818
Zero-point vibrational energy (Hartree): 0.146218
Internal energy at 0 K (Hartree): -234.503085
Internal energy at 298.15 K (Hartree): -234.497918
Enthalpy at 298.15 K (Hartree): -234.496974
Free energy at 298.15 K (Hartree): -234.531247
Heat capacity at 298.15 K (cal/mol K): 20.793
Atomization energy at 0 K (kcal/mol): -1518.397960007
Atomization energy at 298.15 K (kcal/mol): -1529.376229962
Atomization enthalpy at 298.15 K (kcal/mol): -1538.268032492
Atomization free energy at 298.15 K (kcal/mol): -1414.452349175