Molecule SMILES: CCC(=O)OCC#C
Rotational constants A, B, C (GHz): 7.34504, 0.88427, 0.8009
Dipole moment mu (Debye): 1.434
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1392.1509
Zero-point vibrational energy (Hartree): 0.127141
Internal energy at 0 K (Hartree): -383.74217
Internal energy at 298.15 K (Hartree): -383.73288
Enthalpy at 298.15 K (Hartree): -383.731936
Free energy at 298.15 K (Hartree): -383.777891
Heat capacity at 298.15 K (cal/mol K): 31.529
Atomization energy at 0 K (kcal/mol): -1587.720761764
Atomization energy at 298.15 K (kcal/mol): -1596.1118121121
Atomization enthalpy at 298.15 K (kcal/mol): -1605.0023596241
Atomization free energy at 298.15 K (kcal/mol): -1483.123169081