Molecule SMILES: CC12COC1CCCC2
Rotational constants A, B, C (GHz): 2.2386, 1.66273, 1.29789
Dipole moment mu (Debye): 1.6869
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1121.7584
Zero-point vibrational energy (Hartree): 0.208065
Internal energy at 0 K (Hartree): -388.299077
Internal energy at 298.15 K (Hartree): -388.290696
Enthalpy at 298.15 K (Hartree): -388.289752
Free energy at 298.15 K (Hartree): -388.331618
Heat capacity at 298.15 K (cal/mol K): 33.668
Atomization energy at 0 K (kcal/mol): -2168.9848585001
Atomization energy at 298.15 K (kcal/mol): -2184.1674387551
Atomization enthalpy at 298.15 K (kcal/mol): -2197.208330793
Atomization free energy at 298.15 K (kcal/mol): -2013.407807148