Molecule SMILES: C#CC1CC2(CO2)C=C1
Rotational constants A, B, C (GHz): 4.40191, 1.01953, 0.92145
Dipole moment mu (Debye): 1.8767
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1267.9387
Zero-point vibrational energy (Hartree): 0.135095
Internal energy at 0 K (Hartree): -384.643995
Internal energy at 298.15 K (Hartree): -384.635915
Enthalpy at 298.15 K (Hartree): -384.634971
Free energy at 298.15 K (Hartree): -384.676966
Heat capacity at 298.15 K (cal/mol K): 31.149
Atomization energy at 0 K (kcal/mol): -1758.9428675041
Atomization energy at 298.15 K (kcal/mol): -1768.9830115041
Atomization enthalpy at 298.15 K (kcal/mol): -1778.465927512
Atomization free energy at 298.15 K (kcal/mol): -1643.7485303381