Molecule SMILES: CC1C(=O)OC1(C)C#C
Rotational constants A, B, C (GHz): 2.42706, 1.32855, 1.15325
Dipole moment mu (Debye): 4.1203
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1148.4107
Zero-point vibrational energy (Hartree): 0.132844
Internal energy at 0 K (Hartree): -421.827262
Internal energy at 298.15 K (Hartree): -421.817984
Enthalpy at 298.15 K (Hartree): -421.81704
Free energy at 298.15 K (Hartree): -421.861133
Heat capacity at 298.15 K (cal/mol K): 34.172
Atomization energy at 0 K (kcal/mol): -1737.2687066441
Atomization energy at 298.15 K (kcal/mol): -1746.5564673531
Atomization enthalpy at 298.15 K (kcal/mol): -1756.039383361
Atomization free energy at 298.15 K (kcal/mol): -1622.383103906