Molecule SMILES: OC1C2CC1(CO2)C#C
Rotational constants A, B, C (GHz): 2.60898, 1.64177, 1.23703
Dipole moment mu (Debye): 1.8121
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1023.7387
Zero-point vibrational energy (Hartree): 0.135676
Internal energy at 0 K (Hartree): -421.761777
Internal energy at 298.15 K (Hartree): -421.753928
Enthalpy at 298.15 K (Hartree): -421.752984
Free energy at 298.15 K (Hartree): -421.793794
Heat capacity at 298.15 K (cal/mol K): 31.23
Atomization energy at 0 K (kcal/mol): -1696.1762797791
Atomization energy at 298.15 K (kcal/mol): -1706.360750849
Atomization enthalpy at 298.15 K (kcal/mol): -1715.8436668571
Atomization free energy at 298.15 K (kcal/mol): -1580.127275355