Molecule SMILES: CCC1OCC2CC12O
Rotational constants A, B, C (GHz): 2.50809, 1.39331, 1.06832
Dipole moment mu (Debye): 1.2492
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1215.585
Zero-point vibrational energy (Hartree): 0.182163
Internal energy at 0 K (Hartree): -424.221204
Internal energy at 298.15 K (Hartree): -424.21217
Enthalpy at 298.15 K (Hartree): -424.211226
Free energy at 298.15 K (Hartree): -424.25469
Heat capacity at 298.15 K (cal/mol K): 34.755
Atomization energy at 0 K (kcal/mol): -1983.7856172941
Atomization energy at 298.15 K (kcal/mol): -1996.7807011751
Atomization enthalpy at 298.15 K (kcal/mol): -2008.635601203
Atomization free energy at 298.15 K (kcal/mol): -1841.916500047