Molecule SMILES: CC(C=O)C1OC1C#C
Rotational constants A, B, C (GHz): 2.17039, 1.22885, 0.92161
Dipole moment mu (Debye): 1.3405
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1291.5847
Zero-point vibrational energy (Hartree): 0.131712
Internal energy at 0 K (Hartree): -421.774765
Internal energy at 298.15 K (Hartree): -421.765076
Enthalpy at 298.15 K (Hartree): -421.764132
Free energy at 298.15 K (Hartree): -421.810514
Heat capacity at 298.15 K (cal/mol K): 34.118
Atomization energy at 0 K (kcal/mol): -1704.3263666711
Atomization energy at 298.15 K (kcal/mol): -1713.356221181
Atomization enthalpy at 298.15 K (kcal/mol): -1722.839137189
Atomization free energy at 298.15 K (kcal/mol): -1590.619225835