Molecule SMILES: OC(C#C)C1OCC1=O
Rotational constants A, B, C (GHz): 3.31276, 1.09891, 1.02423
Dipole moment mu (Debye): 2.012
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1181.6515
Zero-point vibrational energy (Hartree): 0.109384
Internal energy at 0 K (Hartree): -457.709015
Internal energy at 298.15 K (Hartree): -457.700213
Enthalpy at 298.15 K (Hartree): -457.699268
Free energy at 298.15 K (Hartree): -457.743019
Heat capacity at 298.15 K (cal/mol K): 31.734
Atomization energy at 0 K (kcal/mol): -1526.7344170721
Atomization energy at 298.15 K (kcal/mol): -1534.5431390681
Atomization enthalpy at 298.15 K (kcal/mol): -1542.8394355571
Atomization free energy at 298.15 K (kcal/mol): -1425.0472111311