Molecule SMILES: C1CC=C(C1)C2COC2
Rotational constants A, B, C (GHz): 4.19029, 0.93489, 0.87713
Dipole moment mu (Debye): 1.8114
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1401.7227
Zero-point vibrational energy (Hartree): 0.184405
Internal energy at 0 K (Hartree): -387.083117
Internal energy at 298.15 K (Hartree): -387.074643
Enthalpy at 298.15 K (Hartree): -387.073699
Free energy at 298.15 K (Hartree): -387.117509
Heat capacity at 298.15 K (cal/mol K): 31.403
Atomization energy at 0 K (kcal/mol): -2033.8106347741
Atomization energy at 298.15 K (kcal/mol): -2047.157751204
Atomization enthalpy at 298.15 K (kcal/mol): -2059.012651232
Atomization free energy at 298.15 K (kcal/mol): -1892.766064353