Molecule SMILES: C#CCN=C(CO)N
Rotational constants A, B, C (GHz): 4.31854, 1.14032, 1.00964
Dipole moment mu (Debye): 1.9358
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1158.3499
Zero-point vibrational energy (Hartree): 0.129157
Internal energy at 0 K (Hartree): -379.881855
Internal energy at 298.15 K (Hartree): -379.87292
Enthalpy at 298.15 K (Hartree): -379.871976
Free energy at 298.15 K (Hartree): -379.915534
Heat capacity at 298.15 K (cal/mol K): 32.448
Atomization energy at 0 K (kcal/mol): -1514.49924659
Atomization energy at 298.15 K (kcal/mol): -1523.112435124
Atomization enthalpy at 298.15 K (kcal/mol): -1532.002982636
Atomization free energy at 298.15 K (kcal/mol): -1408.260090363