Molecule SMILES: OC1CCC11COCO1
Rotational constants A, B, C (GHz): 2.86131, 1.35711, 1.21418
Dipole moment mu (Debye): 2.128
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1102.4181
Zero-point vibrational energy (Hartree): 0.159561
Internal energy at 0 K (Hartree): -460.146874
Internal energy at 298.15 K (Hartree): -460.138481
Enthalpy at 298.15 K (Hartree): -460.137537
Free energy at 298.15 K (Hartree): -460.180191
Heat capacity at 298.15 K (cal/mol K): 31.559
Atomization energy at 0 K (kcal/mol): -1800.8096404751
Atomization energy at 298.15 K (kcal/mol): -1812.4292246281
Atomization enthalpy at 298.15 K (kcal/mol): -1823.0981326461
Atomization free energy at 298.15 K (kcal/mol): -1671.949412307