Molecule SMILES: O=C1NC2CC2C2CN12
Rotational constants A, B, C (GHz): 2.61873, 1.95702, 1.34768
Dipole moment mu (Debye): 4.6236
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 950.8607
Zero-point vibrational energy (Hartree): 0.139338
Internal energy at 0 K (Hartree): -418.005422
Internal energy at 298.15 K (Hartree): -417.998501
Enthalpy at 298.15 K (Hartree): -417.997557
Free energy at 298.15 K (Hartree): -418.036747
Heat capacity at 298.15 K (cal/mol K): 27.858
Atomization energy at 0 K (kcal/mol): -1688.1906002451
Atomization energy at 298.15 K (kcal/mol): -1698.956772158
Atomization enthalpy at 298.15 K (kcal/mol): -1708.439688166
Atomization free energy at 298.15 K (kcal/mol): -1571.347169427