Molecule SMILES: OC12CCC3CCC1C23
Rotational constants A, B, C (GHz): 2.69648, 1.73837, 1.39051
Dipole moment mu (Debye): 1.2296
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1014.7861
Zero-point vibrational energy (Hartree): 0.18592
Internal energy at 0 K (Hartree): -387.102024
Internal energy at 298.15 K (Hartree): -387.09463
Enthalpy at 298.15 K (Hartree): -387.093686
Free energy at 298.15 K (Hartree): -387.133401
Heat capacity at 298.15 K (cal/mol K): 31.082
Atomization energy at 0 K (kcal/mol): -2045.674947437
Atomization energy at 298.15 K (kcal/mol): -2059.6997735871
Atomization enthalpy at 298.15 K (kcal/mol): -2071.554673615
Atomization free energy at 298.15 K (kcal/mol): -1902.738437381