Molecule SMILES: CC#CC(=O)C(=NC)N
Rotational constants A, B, C (GHz): 2.54335, 0.97074, 0.70928
Dipole moment mu (Debye): 1.5786
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 1583.1878
Zero-point vibrational energy (Hartree): 0.132913
Internal energy at 0 K (Hartree): -418.005207
Internal energy at 298.15 K (Hartree): -417.994568
Enthalpy at 298.15 K (Hartree): -417.993624
Free energy at 298.15 K (Hartree): -418.042723
Heat capacity at 298.15 K (cal/mol K): 36.049
Atomization energy at 0 K (kcal/mol): -1688.05568581
Atomization energy at 298.15 K (kcal/mol): -1696.488779261
Atomization enthalpy at 298.15 K (kcal/mol): -1705.971695269
Atomization free energy at 298.15 K (kcal/mol): -1575.097163211