Molecule SMILES: CCC#CC(=O)NC=N
Rotational constants A, B, C (GHz): 4.93588, 0.61543, 0.55146
Dipole moment mu (Debye): 5.8571
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1976.846
Zero-point vibrational energy (Hartree): 0.134497
Internal energy at 0 K (Hartree): -418.008921
Internal energy at 298.15 K (Hartree): -417.998702
Enthalpy at 298.15 K (Hartree): -417.997758
Free energy at 298.15 K (Hartree): -418.046641
Heat capacity at 298.15 K (cal/mol K): 34.297
Atomization energy at 0 K (kcal/mol): -1690.3862542361
Atomization energy at 298.15 K (kcal/mol): -1699.082901467
Atomization enthalpy at 298.15 K (kcal/mol): -1708.565817475
Atomization free energy at 298.15 K (kcal/mol): -1577.5557434731