Molecule SMILES: OC1C2C3CCC2C13O
Rotational constants A, B, C (GHz): 2.8977, 1.57178, 1.377
Dipole moment mu (Debye): 1.734
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1009.3182
Zero-point vibrational energy (Hartree): 0.160534
Internal energy at 0 K (Hartree): -422.992331
Internal energy at 298.15 K (Hartree): -422.984601
Enthalpy at 298.15 K (Hartree): -422.983657
Free energy at 298.15 K (Hartree): -423.023996
Heat capacity at 298.15 K (cal/mol K): 31.253
Atomization energy at 0 K (kcal/mol): -1840.508369851
Atomization energy at 298.15 K (kcal/mol): -1852.54461998
Atomization enthalpy at 298.15 K (kcal/mol): -1863.213527998
Atomization free energy at 298.15 K (kcal/mol): -1710.8675204871