Molecule SMILES: CCC1(C)CC2OC12C
Rotational constants A, B, C (GHz): 2.43992, 1.31315, 1.20714
Dipole moment mu (Debye): 1.7521
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1221.672
Zero-point vibrational energy (Hartree): 0.203559
Internal energy at 0 K (Hartree): -388.271427
Internal energy at 298.15 K (Hartree): -388.261582
Enthalpy at 298.15 K (Hartree): -388.260638
Free energy at 298.15 K (Hartree): -388.305356
Heat capacity at 298.15 K (cal/mol K): 37.964
Atomization energy at 0 K (kcal/mol): -2151.6342346501
Atomization energy at 298.15 K (kcal/mol): -2165.8981417291
Atomization enthalpy at 298.15 K (kcal/mol): -2178.939033767
Atomization free energy at 298.15 K (kcal/mol): -1996.9281657901