Molecule SMILES: OC12CCC1CCC2
Rotational constants A, B, C (GHz): 2.76795, 2.22998, 1.75119
Dipole moment mu (Debye): 1.2559
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 864.3545
Zero-point vibrational energy (Hartree): 0.178726
Internal energy at 0 K (Hartree): -349.013499
Internal energy at 298.15 K (Hartree): -349.006052
Enthalpy at 298.15 K (Hartree): -349.005108
Free energy at 298.15 K (Hartree): -349.044903
Heat capacity at 298.15 K (cal/mol K): 29.913
Atomization energy at 0 K (kcal/mol): -1893.9727641601
Atomization energy at 298.15 K (kcal/mol): -1907.0751520801
Atomization enthalpy at 298.15 K (kcal/mol): -1918.337683612
Atomization free energy at 298.15 K (kcal/mol): -1760.180315252