Molecule SMILES: CCC1OC(C#C)C1=O
Rotational constants A, B, C (GHz): 2.37864, 1.1912, 0.96498
Dipole moment mu (Debye): 1.0793
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1286.9364
Zero-point vibrational energy (Hartree): 0.132575
Internal energy at 0 K (Hartree): -421.788363
Internal energy at 298.15 K (Hartree): -421.779019
Enthalpy at 298.15 K (Hartree): -421.778075
Free energy at 298.15 K (Hartree): -421.823282
Heat capacity at 298.15 K (cal/mol K): 33.428
Atomization energy at 0 K (kcal/mol): -1712.8592340531
Atomization energy at 298.15 K (kcal/mol): -1722.105579168
Atomization enthalpy at 298.15 K (kcal/mol): -1731.588495176
Atomization free energy at 298.15 K (kcal/mol): -1598.631260747