Molecule SMILES: C#CC#CC(=N)NC=O
Rotational constants A, B, C (GHz): 7.25967, 0.61328, 0.5655
Dipole moment mu (Debye): 5.4962
Isotropic polarizability alpha (Bohr^3): 88.83
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.074
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1799.3804
Zero-point vibrational energy (Hartree): 0.087402
Internal energy at 0 K (Hartree): -415.572194
Internal energy at 298.15 K (Hartree): -415.563113
Enthalpy at 298.15 K (Hartree): -415.562169
Free energy at 298.15 K (Hartree): -415.607272
Heat capacity at 298.15 K (cal/mol K): 31.384
Atomization energy at 0 K (kcal/mol): -1417.021371021
Atomization energy at 298.15 K (kcal/mol): -1422.877912518
Atomization enthalpy at 298.15 K (kcal/mol): -1429.988844506
Atomization free energy at 298.15 K (kcal/mol): -1329.274905024