Molecule SMILES: CCC12CC1C1OCC21
Rotational constants A, B, C (GHz): 3.25276, 1.28646, 1.12889
Dipole moment mu (Debye): 2.005
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1176.5012
Zero-point vibrational energy (Hartree): 0.182993
Internal energy at 0 K (Hartree): -387.033738
Internal energy at 298.15 K (Hartree): -387.025549
Enthalpy at 298.15 K (Hartree): -387.024604
Free energy at 298.15 K (Hartree): -387.066476
Heat capacity at 298.15 K (cal/mol K): 32.338
Atomization energy at 0 K (kcal/mol): -2002.8248678631
Atomization energy at 298.15 K (kcal/mol): -2016.3508243581
Atomization enthalpy at 298.15 K (kcal/mol): -2028.205096877
Atomization free energy at 298.15 K (kcal/mol): -1860.7423975561