Molecule SMILES: OC1C(=O)C2CC12C#C
Rotational constants A, B, C (GHz): 2.87975, 1.29034, 1.13051
Dipole moment mu (Debye): 1.5943
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1099.4589
Zero-point vibrational energy (Hartree): 0.110187
Internal energy at 0 K (Hartree): -420.575055
Internal energy at 298.15 K (Hartree): -420.566597
Enthalpy at 298.15 K (Hartree): -420.565653
Free energy at 298.15 K (Hartree): -420.608125
Heat capacity at 298.15 K (cal/mol K): 31.618
Atomization energy at 0 K (kcal/mol): -1579.3491641951
Atomization energy at 298.15 K (kcal/mol): -1587.374376796
Atomization enthalpy at 298.15 K (kcal/mol): -1595.671300794
Atomization free energy at 298.15 K (kcal/mol): -1477.33188852