Molecule SMILES: C1CC2=C(C1)COC2
Rotational constants A, B, C (GHz): 4.29993, 1.80519, 1.32776
Dipole moment mu (Debye): 1.9195
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 931.2384
Zero-point vibrational energy (Hartree): 0.15645
Internal energy at 0 K (Hartree): -347.819652
Internal energy at 298.15 K (Hartree): -347.812647
Enthalpy at 298.15 K (Hartree): -347.811703
Free energy at 298.15 K (Hartree): -347.851065
Heat capacity at 298.15 K (cal/mol K): 26.348
Atomization energy at 0 K (kcal/mol): -1772.6746469511
Atomization energy at 298.15 K (kcal/mol): -1784.2772883611
Atomization enthalpy at 298.15 K (kcal/mol): -1794.353827883
Atomization free energy at 298.15 K (kcal/mol): -1652.2588073961