Molecule SMILES: COCC(O)CC#C
Rotational constants A, B, C (GHz): 4.25109, 0.98012, 0.833
Dipole moment mu (Debye): 2.3099
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1368.3818
Zero-point vibrational energy (Hartree): 0.15006
Internal energy at 0 K (Hartree): -384.889097
Internal energy at 298.15 K (Hartree): -384.879194
Enthalpy at 298.15 K (Hartree): -384.87825
Free energy at 298.15 K (Hartree): -384.924295
Heat capacity at 298.15 K (cal/mol K): 34.383
Atomization energy at 0 K (kcal/mol): -1679.576156693
Atomization energy at 298.15 K (kcal/mol): -1689.359649512
Atomization enthalpy at 298.15 K (kcal/mol): -1699.436189034
Atomization free energy at 298.15 K (kcal/mol): -1561.279415031