Molecule SMILES: C#CC1=CNC(=O)CC1
Rotational constants A, B, C (GHz): 4.97508, 0.9941, 0.847
Dipole moment mu (Debye): 2.0251
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.1808
Electronic spatial extent r2 (Bohr^2): 1292.4637
Zero-point vibrational energy (Hartree): 0.125073
Internal energy at 0 K (Hartree): -400.775608
Internal energy at 298.15 K (Hartree): -400.767481
Enthalpy at 298.15 K (Hartree): -400.766537
Free energy at 298.15 K (Hartree): -400.808349
Heat capacity at 298.15 K (cal/mol K): 30.985
Atomization energy at 0 K (kcal/mol): -1692.927038177
Atomization energy at 298.15 K (kcal/mol): -1702.048509001
Atomization enthalpy at 298.15 K (kcal/mol): -1710.938429004
Atomization free energy at 298.15 K (kcal/mol): -1583.9657479081