Molecule SMILES: CCC1C2OC1C21CC1
Rotational constants A, B, C (GHz): 3.94285, 1.03569, 0.9522
Dipole moment mu (Debye): 1.7765
Isotropic polarizability alpha (Bohr^3): 84.11
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1344.0143
Zero-point vibrational energy (Hartree): 0.181561
Internal energy at 0 K (Hartree): -387.000299
Internal energy at 298.15 K (Hartree): -386.991709
Enthalpy at 298.15 K (Hartree): -386.990765
Free energy at 298.15 K (Hartree): -387.033491
Heat capacity at 298.15 K (cal/mol K): 33.536
Atomization energy at 0 K (kcal/mol): -1981.841594412
Atomization energy at 298.15 K (kcal/mol): -1995.1159197981
Atomization enthalpy at 298.15 K (kcal/mol): -2006.970819826
Atomization free energy at 298.15 K (kcal/mol): -1840.0440131911