Molecule SMILES: C#Cc1[nH]c(cn1)C=O
Rotational constants A, B, C (GHz): 6.49838, 0.90269, 0.79259
Dipole moment mu (Debye): 4.4679
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0701
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 1323.7205
Zero-point vibrational energy (Hartree): 0.089433
Internal energy at 0 K (Hartree): -415.626133
Internal energy at 298.15 K (Hartree): -415.618425
Enthalpy at 298.15 K (Hartree): -415.617481
Free energy at 298.15 K (Hartree): -415.65861
Heat capacity at 298.15 K (cal/mol K): 28.004
Atomization energy at 0 K (kcal/mol): -1450.868578972
Atomization energy at 298.15 K (kcal/mol): -1457.586690326
Atomization enthalpy at 298.15 K (kcal/mol): -1464.697622314
Atomization free energy at 298.15 K (kcal/mol): -1361.489962066