Molecule SMILES: C#CCn1cnoc1=O
Rotational constants A, B, C (GHz): 3.35655, 1.23533, 0.9548
Dipole moment mu (Debye): 5.1304
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1145.6696
Zero-point vibrational energy (Hartree): 0.088609
Internal energy at 0 K (Hartree): -452.720868
Internal energy at 298.15 K (Hartree): -452.713041
Enthalpy at 298.15 K (Hartree): -452.712097
Free energy at 298.15 K (Hartree): -452.754521
Heat capacity at 298.15 K (cal/mol K): 27.759
Atomization energy at 0 K (kcal/mol): -1373.639791324
Atomization energy at 298.15 K (kcal/mol): -1380.282601598
Atomization enthalpy at 298.15 K (kcal/mol): -1387.3935335861
Atomization free energy at 298.15 K (kcal/mol): -1284.74310133