Molecule SMILES: CCC1CC2OC1C=C2
Rotational constants A, B, C (GHz): 3.26282, 1.26673, 1.19947
Dipole moment mu (Debye): 1.6277
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1155.9751
Zero-point vibrational energy (Hartree): 0.184799
Internal energy at 0 K (Hartree): -387.093684
Internal energy at 298.15 K (Hartree): -387.085877
Enthalpy at 298.15 K (Hartree): -387.084933
Free energy at 298.15 K (Hartree): -387.125901
Heat capacity at 298.15 K (cal/mol K): 31.491
Atomization energy at 0 K (kcal/mol): -2040.441522377
Atomization energy at 298.15 K (kcal/mol): -2054.2071873101
Atomization enthalpy at 298.15 K (kcal/mol): -2066.062087338
Atomization free energy at 298.15 K (kcal/mol): -1898.0321198811