Molecule SMILES: C#CC(=O)c1ncno1
Rotational constants A, B, C (GHz): 3.6847, 1.31728, 0.97037
Dipole moment mu (Debye): 2.1199
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.296
LUMO energy (Hartree): -0.112
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1086.9676
Zero-point vibrational energy (Hartree): 0.064977
Internal energy at 0 K (Hartree): -451.506481
Internal energy at 298.15 K (Hartree): -451.499135
Enthalpy at 298.15 K (Hartree): -451.498191
Free energy at 298.15 K (Hartree): -451.539274
Heat capacity at 298.15 K (cal/mol K): 25.543
Atomization energy at 0 K (kcal/mol): -1239.4526392551
Atomization energy at 298.15 K (kcal/mol): -1244.62017587
Atomization enthalpy at 298.15 K (kcal/mol): -1250.545115848
Atomization free energy at 298.15 K (kcal/mol): -1163.387253293