Molecule SMILES: CC(O)C(C)C#C
Rotational constants A, B, C (GHz): 3.03357, 2.26902, 1.76361
Dipole moment mu (Debye): 1.2181
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 813.0934
Zero-point vibrational energy (Hartree): 0.14558
Internal energy at 0 K (Hartree): -309.692389
Internal energy at 298.15 K (Hartree): -309.683807
Enthalpy at 298.15 K (Hartree): -309.682863
Free energy at 298.15 K (Hartree): -309.724651
Heat capacity at 298.15 K (cal/mol K): 31.506
Atomization energy at 0 K (kcal/mol): -1596.664020032
Atomization energy at 298.15 K (kcal/mol): -1606.387899496
Atomization enthalpy at 298.15 K (kcal/mol): -1615.872070522
Atomization free energy at 298.15 K (kcal/mol): -1485.908054023