Molecule SMILES: C#Cc1nc(no1)CO
Rotational constants A, B, C (GHz): 4.4591, 0.99641, 0.83507
Dipole moment mu (Debye): 2.7386
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1287.9016
Zero-point vibrational energy (Hartree): 0.088396
Internal energy at 0 K (Hartree): -452.702393
Internal energy at 298.15 K (Hartree): -452.694382
Enthalpy at 298.15 K (Hartree): -452.693438
Free energy at 298.15 K (Hartree): -452.735676
Heat capacity at 298.15 K (cal/mol K): 28.495
Atomization energy at 0 K (kcal/mol): -1362.046562549
Atomization energy at 298.15 K (kcal/mol): -1368.573911167
Atomization enthalpy at 298.15 K (kcal/mol): -1375.684843155
Atomization free energy at 298.15 K (kcal/mol): -1272.9176942251