Molecule SMILES: N=C1NCC(C#C)C1=O
Rotational constants A, B, C (GHz): 3.24433, 1.30298, 0.97046
Dipole moment mu (Debye): 5.3948
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1156.2101
Zero-point vibrational energy (Hartree): 0.112493
Internal energy at 0 K (Hartree): -416.794496
Internal energy at 298.15 K (Hartree): -416.786238
Enthalpy at 298.15 K (Hartree): -416.785294
Free energy at 298.15 K (Hartree): -416.827641
Heat capacity at 298.15 K (cal/mol K): 30.691
Atomization energy at 0 K (kcal/mol): -1556.175256825
Atomization energy at 298.15 K (kcal/mol): -1564.3253437171
Atomization enthalpy at 298.15 K (kcal/mol): -1572.622267715
Atomization free energy at 298.15 K (kcal/mol): -1453.844854159