Molecule SMILES: CC(OC(=O)C=O)C#C
Rotational constants A, B, C (GHz): 2.76062, 0.99767, 0.83911
Dipole moment mu (Debye): 1.7993
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0881
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1367.3604
Zero-point vibrational energy (Hartree): 0.10805
Internal energy at 0 K (Hartree): -457.755616
Internal energy at 298.15 K (Hartree): -457.745925
Enthalpy at 298.15 K (Hartree): -457.74498
Free energy at 298.15 K (Hartree): -457.79146
Heat capacity at 298.15 K (cal/mol K): 33.171
Atomization energy at 0 K (kcal/mol): -1555.9769639811
Atomization energy at 298.15 K (kcal/mol): -1563.227830476
Atomization enthalpy at 298.15 K (kcal/mol): -1571.5241269651
Atomization free energy at 298.15 K (kcal/mol): -1455.4443746