Molecule SMILES: CC#CC(=O)NC=N
Rotational constants A, B, C (GHz): 7.36523, 0.88055, 0.7904
Dipole moment mu (Debye): 5.739
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1393.1138
Zero-point vibrational energy (Hartree): 0.105667
Internal energy at 0 K (Hartree): -378.721007
Internal energy at 298.15 K (Hartree): -378.711926
Enthalpy at 298.15 K (Hartree): -378.710982
Free energy at 298.15 K (Hartree): -378.757166
Heat capacity at 298.15 K (cal/mol K): 29.585
Atomization energy at 0 K (kcal/mol): -1413.908298872
Atomization energy at 298.15 K (kcal/mol): -1420.652765604
Atomization enthalpy at 298.15 K (kcal/mol): -1428.357321106
Atomization free energy at 298.15 K (kcal/mol): -1322.596326737