Molecule SMILES: NC(=O)C1(CN1)C1CN1
Rotational constants A, B, C (GHz): 2.58956, 1.5027, 1.07912
Dipole moment mu (Debye): 1.5118
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1120.9244
Zero-point vibrational energy (Hartree): 0.149456
Internal energy at 0 K (Hartree): -435.246894
Internal energy at 298.15 K (Hartree): -435.23828
Enthalpy at 298.15 K (Hartree): -435.237336
Free energy at 298.15 K (Hartree): -435.280427
Heat capacity at 298.15 K (cal/mol K): 32.494
Atomization energy at 0 K (kcal/mol): -1690.769662235
Atomization energy at 298.15 K (kcal/mol): -1701.361386646
Atomization enthalpy at 298.15 K (kcal/mol): -1711.437298659
Atomization free energy at 298.15 K (kcal/mol): -1568.318183484