Molecule SMILES: C1CCC(=C2COC2)C1
Rotational constants A, B, C (GHz): 4.3181, 0.92669, 0.79177
Dipole moment mu (Debye): 2.3042
Isotropic polarizability alpha (Bohr^3): 87.15
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1466.864
Zero-point vibrational energy (Hartree): 0.183696
Internal energy at 0 K (Hartree): -387.083392
Internal energy at 298.15 K (Hartree): -387.074906
Enthalpy at 298.15 K (Hartree): -387.073961
Free energy at 298.15 K (Hartree): -387.117198
Heat capacity at 298.15 K (cal/mol K): 31.929
Atomization energy at 0 K (kcal/mol): -2033.9831997491
Atomization energy at 298.15 K (kcal/mol): -2047.322786071
Atomization enthalpy at 298.15 K (kcal/mol): -2059.17705859
Atomization free energy at 298.15 K (kcal/mol): -1892.570909054