Molecule SMILES: N=C1CC(C#C)C(=O)N1
Rotational constants A, B, C (GHz): 2.9722, 1.29701, 0.94833
Dipole moment mu (Debye): 0.8308
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1178.4669
Zero-point vibrational energy (Hartree): 0.113052
Internal energy at 0 K (Hartree): -416.82997
Internal energy at 298.15 K (Hartree): -416.821877
Enthalpy at 298.15 K (Hartree): -416.820932
Free energy at 298.15 K (Hartree): -416.863225
Heat capacity at 298.15 K (cal/mol K): 30.207
Atomization energy at 0 K (kcal/mol): -1578.4355110911
Atomization energy at 298.15 K (kcal/mol): -1586.689136968
Atomization enthalpy at 298.15 K (kcal/mol): -1594.985433457
Atomization free energy at 298.15 K (kcal/mol): -1476.174134415