Molecule SMILES: CC1OC2CCC1C2
Rotational constants A, B, C (GHz): 3.20018, 2.1274, 1.96266
Dipole moment mu (Debye): 1.474
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 827.774
Zero-point vibrational energy (Hartree): 0.180334
Internal energy at 0 K (Hartree): -349.026661
Internal energy at 298.15 K (Hartree): -349.019886
Enthalpy at 298.15 K (Hartree): -349.018942
Free energy at 298.15 K (Hartree): -349.057186
Heat capacity at 298.15 K (cal/mol K): 27.98
Atomization energy at 0 K (kcal/mol): -1902.232037618
Atomization energy at 298.15 K (kcal/mol): -1915.756111586
Atomization enthalpy at 298.15 K (kcal/mol): -1927.018643118
Atomization free energy at 298.15 K (kcal/mol): -1767.888008299