Molecule SMILES: CC1(OC(=O)C=C1)C#C
Rotational constants A, B, C (GHz): 2.98495, 1.2709, 1.20929
Dipole moment mu (Debye): 4.6001
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1084.1993
Zero-point vibrational energy (Hartree): 0.110792
Internal energy at 0 K (Hartree): -420.639182
Internal energy at 298.15 K (Hartree): -420.631002
Enthalpy at 298.15 K (Hartree): -420.630058
Free energy at 298.15 K (Hartree): -420.67182
Heat capacity at 298.15 K (cal/mol K): 30.923
Atomization energy at 0 K (kcal/mol): -1619.5894338381
Atomization energy at 298.15 K (kcal/mol): -1627.7890939411
Atomization enthalpy at 298.15 K (kcal/mol): -1636.086017939
Atomization free energy at 298.15 K (kcal/mol): -1517.3010742751