Molecule SMILES: CN=CNC(=O)C1CN1
Rotational constants A, B, C (GHz): 6.54521, 0.65524, 0.62431
Dipole moment mu (Debye): 1.7102
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1797.7794
Zero-point vibrational energy (Hartree): 0.147849
Internal energy at 0 K (Hartree): -435.276378
Internal energy at 298.15 K (Hartree): -435.267056
Enthalpy at 298.15 K (Hartree): -435.266112
Free energy at 298.15 K (Hartree): -435.311262
Heat capacity at 298.15 K (cal/mol K): 32.899
Atomization energy at 0 K (kcal/mol): -1709.271137591
Atomization energy at 298.15 K (kcal/mol): -1719.41858563
Atomization enthalpy at 298.15 K (kcal/mol): -1729.494497643
Atomization free energy at 298.15 K (kcal/mol): -1587.667423499