Molecule SMILES: C(CC(=O)C(=N)N)C#N
Rotational constants A, B, C (GHz): 4.38777, 0.74349, 0.64101
Dipole moment mu (Debye): 6.0218
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1631.974
Zero-point vibrational energy (Hartree): 0.123143
Internal energy at 0 K (Hartree): -434.111493
Internal energy at 298.15 K (Hartree): -434.101829
Enthalpy at 298.15 K (Hartree): -434.100884
Free energy at 298.15 K (Hartree): -434.147356
Heat capacity at 298.15 K (cal/mol K): 33.683
Atomization energy at 0 K (kcal/mol): -1606.14693604
Atomization energy at 298.15 K (kcal/mol): -1614.302670513
Atomization enthalpy at 298.15 K (kcal/mol): -1623.191963007
Atomization free energy at 298.15 K (kcal/mol): -1498.528515031