Molecule SMILES: CC1OC2CCC(C2)O1
Rotational constants A, B, C (GHz): 2.85752, 1.57911, 1.40744
Dipole moment mu (Debye): 1.6399
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1039.6777
Zero-point vibrational energy (Hartree): 0.185431
Internal energy at 0 K (Hartree): -424.251737
Internal energy at 298.15 K (Hartree): -424.244232
Enthalpy at 298.15 K (Hartree): -424.243288
Free energy at 298.15 K (Hartree): -424.283212
Heat capacity at 298.15 K (cal/mol K): 31.087
Atomization energy at 0 K (kcal/mol): -2002.9453495911
Atomization energy at 298.15 K (kcal/mol): -2016.899894733
Atomization enthalpy at 298.15 K (kcal/mol): -2028.754794761
Atomization free energy at 298.15 K (kcal/mol): -1859.814311745