Molecule SMILES: COC1C(CC1=O)C#C
Rotational constants A, B, C (GHz): 2.43415, 1.23944, 0.87496
Dipole moment mu (Debye): 1.5298
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1305.4113
Zero-point vibrational energy (Hartree): 0.132448
Internal energy at 0 K (Hartree): -421.782622
Internal energy at 298.15 K (Hartree): -421.773222
Enthalpy at 298.15 K (Hartree): -421.772278
Free energy at 298.15 K (Hartree): -421.81734
Heat capacity at 298.15 K (cal/mol K): 33.681
Atomization energy at 0 K (kcal/mol): -1709.2567048841
Atomization energy at 298.15 K (kcal/mol): -1718.467909495
Atomization enthalpy at 298.15 K (kcal/mol): -1727.950825503
Atomization free energy at 298.15 K (kcal/mol): -1594.902602269