Molecule SMILES: CC1C2OC2C11CCO1
Rotational constants A, B, C (GHz): 2.75608, 1.51121, 1.27743
Dipole moment mu (Debye): 0.7749
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1065.481
Zero-point vibrational energy (Hartree): 0.158389
Internal energy at 0 K (Hartree): -422.968226
Internal energy at 298.15 K (Hartree): -422.960029
Enthalpy at 298.15 K (Hartree): -422.959085
Free energy at 298.15 K (Hartree): -423.001141
Heat capacity at 298.15 K (cal/mol K): 31.242
Atomization energy at 0 K (kcal/mol): -1825.3822654061
Atomization energy at 298.15 K (kcal/mol): -1837.1254688321
Atomization enthalpy at 298.15 K (kcal/mol): -1847.79437685
Atomization free energy at 298.15 K (kcal/mol): -1696.525802292