Molecule SMILES: CCC12COC1CCO2
Rotational constants A, B, C (GHz): 2.67464, 1.46947, 1.20425
Dipole moment mu (Debye): 0.9389
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1135.7551
Zero-point vibrational energy (Hartree): 0.183298
Internal energy at 0 K (Hartree): -424.224419
Internal energy at 298.15 K (Hartree): -424.215951
Enthalpy at 298.15 K (Hartree): -424.215007
Free energy at 298.15 K (Hartree): -424.257443
Heat capacity at 298.15 K (cal/mol K): 32.589
Atomization energy at 0 K (kcal/mol): -1985.8030587291
Atomization energy at 298.15 K (kcal/mol): -1999.1533127041
Atomization enthalpy at 298.15 K (kcal/mol): -2011.0082127321
Atomization free energy at 298.15 K (kcal/mol): -1843.6440323241