Molecule SMILES: CCC#CC1OC1C=O
Rotational constants A, B, C (GHz): 3.41453, 0.69795, 0.60622
Dipole moment mu (Debye): 3.1383
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1824.2658
Zero-point vibrational energy (Hartree): 0.132633
Internal energy at 0 K (Hartree): -421.785276
Internal energy at 298.15 K (Hartree): -421.775505
Enthalpy at 298.15 K (Hartree): -421.774561
Free energy at 298.15 K (Hartree): -421.821905
Heat capacity at 298.15 K (cal/mol K): 33.45
Atomization energy at 0 K (kcal/mol): -1710.9221137701
Atomization energy at 298.15 K (kcal/mol): -1719.9005125421
Atomization enthalpy at 298.15 K (kcal/mol): -1729.38342855
Atomization free energy at 298.15 K (kcal/mol): -1597.7671808541