Molecule SMILES: C#Cc1c(c[nH]n1)CO
Rotational constants A, B, C (GHz): 2.25088, 1.5026, 0.90615
Dipole moment mu (Debye): 2.3719
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1205.564
Zero-point vibrational energy (Hartree): 0.112761
Internal energy at 0 K (Hartree): -416.787955
Internal energy at 298.15 K (Hartree): -416.779369
Enthalpy at 298.15 K (Hartree): -416.778425
Free energy at 298.15 K (Hartree): -416.82216
Heat capacity at 298.15 K (cal/mol K): 31.048
Atomization energy at 0 K (kcal/mol): -1552.070720456
Atomization energy at 298.15 K (kcal/mol): -1560.014984396
Atomization enthalpy at 298.15 K (kcal/mol): -1568.3119083941
Atomization free energy at 298.15 K (kcal/mol): -1450.40547733