Molecule SMILES: C(CN=C(C=O)N)C#N
Rotational constants A, B, C (GHz): 6.10249, 0.62903, 0.60111
Dipole moment mu (Debye): 2.3877
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.077
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1745.001
Zero-point vibrational energy (Hartree): 0.123073
Internal energy at 0 K (Hartree): -434.095339
Internal energy at 298.15 K (Hartree): -434.085729
Enthalpy at 298.15 K (Hartree): -434.084785
Free energy at 298.15 K (Hartree): -434.131474
Heat capacity at 298.15 K (cal/mol K): 33.163
Atomization energy at 0 K (kcal/mol): -1596.010155654
Atomization energy at 298.15 K (kcal/mol): -1604.199775613
Atomization enthalpy at 298.15 K (kcal/mol): -1613.089695616
Atomization free energy at 298.15 K (kcal/mol): -1488.562417093