Molecule SMILES: CC1C2N1C(=O)C=C2N
Rotational constants A, B, C (GHz): 2.37292, 1.69138, 1.26645
Dipole moment mu (Debye): 6.4774
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1035.562
Zero-point vibrational energy (Hartree): 0.136781
Internal energy at 0 K (Hartree): -418.029027
Internal energy at 298.15 K (Hartree): -418.020865
Enthalpy at 298.15 K (Hartree): -418.019921
Free energy at 298.15 K (Hartree): -418.06136
Heat capacity at 298.15 K (cal/mol K): 31.599
Atomization energy at 0 K (kcal/mol): -1703.00295019
Atomization energy at 298.15 K (kcal/mol): -1712.9903834341
Atomization enthalpy at 298.15 K (kcal/mol): -1722.473299442
Atomization free energy at 298.15 K (kcal/mol): -1586.792048444