Molecule SMILES: Cc1c(ocn1)C#C
Rotational constants A, B, C (GHz): 3.54161, 1.97503, 1.27798
Dipole moment mu (Debye): 0.9606
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 891.6342
Zero-point vibrational energy (Hartree): 0.095105
Internal energy at 0 K (Hartree): -361.471524
Internal energy at 298.15 K (Hartree): -361.464296
Enthalpy at 298.15 K (Hartree): -361.463352
Free energy at 298.15 K (Hartree): -361.50305
Heat capacity at 298.15 K (cal/mol K): 26.219
Atomization energy at 0 K (kcal/mol): -1406.302262283
Atomization energy at 298.15 K (kcal/mol): -1413.321577957
Atomization enthalpy at 298.15 K (kcal/mol): -1420.433137454
Atomization free energy at 298.15 K (kcal/mol): -1319.076628756