Molecule SMILES: CCC12OC1CC21CO1
Rotational constants A, B, C (GHz): 2.08792, 1.77715, 1.23329
Dipole moment mu (Debye): 0.3777
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1092.209
Zero-point vibrational energy (Hartree): 0.157549
Internal energy at 0 K (Hartree): -422.968546
Internal energy at 298.15 K (Hartree): -422.959996
Enthalpy at 298.15 K (Hartree): -422.959051
Free energy at 298.15 K (Hartree): -423.001716
Heat capacity at 298.15 K (cal/mol K): 32.528
Atomization energy at 0 K (kcal/mol): -1825.5830682861
Atomization energy at 298.15 K (kcal/mol): -1837.104761035
Atomization enthalpy at 298.15 K (kcal/mol): -1847.773041544
Atomization free energy at 298.15 K (kcal/mol): -1696.886619967