Molecule SMILES: CC1(O)C2C=CCC12O
Rotational constants A, B, C (GHz): 2.41844, 1.68726, 1.33937
Dipole moment mu (Debye): 2.297
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1031.4465
Zero-point vibrational energy (Hartree): 0.157961
Internal energy at 0 K (Hartree): -423.018977
Internal energy at 298.15 K (Hartree): -423.010372
Enthalpy at 298.15 K (Hartree): -423.009428
Free energy at 298.15 K (Hartree): -423.051239
Heat capacity at 298.15 K (cal/mol K): 34.465
Atomization energy at 0 K (kcal/mol): -1857.2289746651
Atomization energy at 298.15 K (kcal/mol): -1868.7161544191
Atomization enthalpy at 298.15 K (kcal/mol): -1879.385062437
Atomization free energy at 298.15 K (kcal/mol): -1727.9627481741