Molecule SMILES: c1c(ocn1)C#CC=O
Rotational constants A, B, C (GHz): 8.3195, 0.6715, 0.62135
Dipole moment mu (Debye): 3.0539
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0897
HOMO-LUMO gap (Hartree): 0.1666
Electronic spatial extent r2 (Bohr^2): 1631.9179
Zero-point vibrational energy (Hartree): 0.077728
Internal energy at 0 K (Hartree): -435.49219
Internal energy at 298.15 K (Hartree): -435.484592
Enthalpy at 298.15 K (Hartree): -435.483648
Free energy at 298.15 K (Hartree): -435.525607
Heat capacity at 298.15 K (cal/mol K): 25.772
Atomization energy at 0 K (kcal/mol): -1379.0890794801
Atomization energy at 298.15 K (kcal/mol): -1384.98766408
Atomization enthalpy at 298.15 K (kcal/mol): -1391.505600063
Atomization free energy at 298.15 K (kcal/mol): -1297.037885167