Molecule SMILES: O=CC1COC11CCC1
Rotational constants A, B, C (GHz): 2.29473, 1.48204, 1.08523
Dipole moment mu (Debye): 1.4301
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1160.9193
Zero-point vibrational energy (Hartree): 0.158357
Internal energy at 0 K (Hartree): -423.005431
Internal energy at 298.15 K (Hartree): -422.996889
Enthalpy at 298.15 K (Hartree): -422.995945
Free energy at 298.15 K (Hartree): -423.039753
Heat capacity at 298.15 K (cal/mol K): 31.41
Atomization energy at 0 K (kcal/mol): -1848.728737751
Atomization energy at 298.15 K (kcal/mol): -1860.255450572
Atomization enthalpy at 298.15 K (kcal/mol): -1870.92435859
Atomization free energy at 298.15 K (kcal/mol): -1720.7551798001