Molecule SMILES: C#CCC(=O)NC=N
Rotational constants A, B, C (GHz): 2.99892, 1.4276, 0.97292
Dipole moment mu (Debye): 1.45
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1121.8839
Zero-point vibrational energy (Hartree): 0.106037
Internal energy at 0 K (Hartree): -378.726297
Internal energy at 298.15 K (Hartree): -378.717928
Enthalpy at 298.15 K (Hartree): -378.716984
Free energy at 298.15 K (Hartree): -378.76017
Heat capacity at 298.15 K (cal/mol K): 29.214
Atomization energy at 0 K (kcal/mol): -1417.227821482
Atomization energy at 298.15 K (kcal/mol): -1424.419074622
Atomization enthalpy at 298.15 K (kcal/mol): -1432.123630124
Atomization free energy at 298.15 K (kcal/mol): -1324.481363773