Molecule SMILES: C(C=O)C#CCO
Rotational constants A, B, C (GHz): 11.93188, 0.84608, 0.83282
Dipole moment mu (Debye): 2.0238
Isotropic polarizability alpha (Bohr^3): 59.76
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1294.1033
Zero-point vibrational energy (Hartree): 0.098908
Internal energy at 0 K (Hartree): -344.423318
Internal energy at 298.15 K (Hartree): -344.415038
Enthalpy at 298.15 K (Hartree): -344.414094
Free energy at 298.15 K (Hartree): -344.457951
Heat capacity at 298.15 K (cal/mol K): 26.652
Atomization energy at 0 K (kcal/mol): -1291.828932958
Atomization energy at 298.15 K (kcal/mol): -1298.187481655
Atomization enthalpy at 298.15 K (kcal/mol): -1305.299668661
Atomization free energy at 298.15 K (kcal/mol): -1209.04669066