Molecule SMILES: C#Cc1c(nno1)CO
Rotational constants A, B, C (GHz): 2.1988, 1.5505, 0.95075
Dipole moment mu (Debye): 2.838
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1149.6919
Zero-point vibrational energy (Hartree): 0.087653
Internal energy at 0 K (Hartree): -452.680487
Internal energy at 298.15 K (Hartree): -452.672351
Enthalpy at 298.15 K (Hartree): -452.671407
Free energy at 298.15 K (Hartree): -452.714068
Heat capacity at 298.15 K (cal/mol K): 28.983
Atomization energy at 0 K (kcal/mol): -1348.3003503951
Atomization energy at 298.15 K (kcal/mol): -1354.749260388
Atomization enthalpy at 298.15 K (kcal/mol): -1361.8601923761
Atomization free energy at 298.15 K (kcal/mol): -1259.3584797531