Molecule SMILES: NC(C#N)C1OC1C#C
Rotational constants A, B, C (GHz): 3.71922, 1.03614, 0.89534
Dipole moment mu (Debye): 5.1891
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1250.18
Zero-point vibrational energy (Hartree): 0.110946
Internal energy at 0 K (Hartree): -416.74433
Internal energy at 298.15 K (Hartree): -416.735319
Enthalpy at 298.15 K (Hartree): -416.734375
Free energy at 298.15 K (Hartree): -416.77852
Heat capacity at 298.15 K (cal/mol K): 32.499
Atomization energy at 0 K (kcal/mol): -1524.695640331
Atomization energy at 298.15 K (kcal/mol): -1532.373212946
Atomization enthalpy at 298.15 K (kcal/mol): -1540.670136944
Atomization free energy at 298.15 K (kcal/mol): -1423.02098457