Molecule SMILES: CC12CN1C=NCC2=O
Rotational constants A, B, C (GHz): 2.37443, 1.97938, 1.26065
Dipole moment mu (Debye): 2.2965
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 998.6392
Zero-point vibrational energy (Hartree): 0.136064
Internal energy at 0 K (Hartree): -418.007774
Internal energy at 298.15 K (Hartree): -417.999749
Enthalpy at 298.15 K (Hartree): -417.998805
Free energy at 298.15 K (Hartree): -418.040551
Heat capacity at 298.15 K (cal/mol K): 30.239
Atomization energy at 0 K (kcal/mol): -1689.666501413
Atomization energy at 298.15 K (kcal/mol): -1699.73990339
Atomization enthalpy at 298.15 K (kcal/mol): -1709.222819398
Atomization free energy at 298.15 K (kcal/mol): -1573.734213663