Molecule SMILES: C#Cc1cnoc1C=O
Rotational constants A, B, C (GHz): 2.32172, 1.5912, 0.94414
Dipole moment mu (Debye): 4.5127
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0966
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 1122.4959
Zero-point vibrational energy (Hartree): 0.076253
Internal energy at 0 K (Hartree): -435.45235
Internal energy at 298.15 K (Hartree): -435.444791
Enthalpy at 298.15 K (Hartree): -435.443847
Free energy at 298.15 K (Hartree): -435.484827
Heat capacity at 298.15 K (cal/mol K): 27.132
Atomization energy at 0 K (kcal/mol): -1354.0891209201
Atomization energy at 298.15 K (kcal/mol): -1360.012178371
Atomization enthalpy at 298.15 K (kcal/mol): -1366.530114354
Atomization free energy at 298.15 K (kcal/mol): -1271.4480681471