Molecule SMILES: C#Cc1cn[nH]c1C=O
Rotational constants A, B, C (GHz): 2.34907, 1.56543, 0.93941
Dipole moment mu (Debye): 1.6609
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.1717
Electronic spatial extent r2 (Bohr^2): 1139.2474
Zero-point vibrational energy (Hartree): 0.089929
Internal energy at 0 K (Hartree): -415.612401
Internal energy at 298.15 K (Hartree): -415.604783
Enthalpy at 298.15 K (Hartree): -415.603838
Free energy at 298.15 K (Hartree): -415.644802
Heat capacity at 298.15 K (cal/mol K): 27.857
Atomization energy at 0 K (kcal/mol): -1442.251625384
Atomization energy at 298.15 K (kcal/mol): -1449.026212548
Atomization enthalpy at 298.15 K (kcal/mol): -1456.136517027
Atomization free energy at 298.15 K (kcal/mol): -1352.8253177941