Molecule SMILES: CC#CC(=O)NC=NC
Rotational constants A, B, C (GHz): 5.12322, 0.58742, 0.53047
Dipole moment mu (Debye): 2.9389
Isotropic polarizability alpha (Bohr^3): 90.58
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 2068.2004
Zero-point vibrational energy (Hartree): 0.133502
Internal energy at 0 K (Hartree): -418.019491
Internal energy at 298.15 K (Hartree): -418.009
Enthalpy at 298.15 K (Hartree): -418.008055
Free energy at 298.15 K (Hartree): -418.057608
Heat capacity at 298.15 K (cal/mol K): 34.83
Atomization energy at 0 K (kcal/mol): -1697.019024366
Atomization energy at 298.15 K (kcal/mol): -1705.544989149
Atomization enthalpy at 298.15 K (kcal/mol): -1715.027277648
Atomization free energy at 298.15 K (kcal/mol): -1584.437634676