Molecule SMILES: O=CC12C3CN1CC2N3
Rotational constants A, B, C (GHz): 2.91718, 1.535, 1.49748
Dipole moment mu (Debye): 3.5356
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 960.5666
Zero-point vibrational energy (Hartree): 0.137218
Internal energy at 0 K (Hartree): -417.924862
Internal energy at 298.15 K (Hartree): -417.917716
Enthalpy at 298.15 K (Hartree): -417.916772
Free energy at 298.15 K (Hartree): -417.956768
Heat capacity at 298.15 K (cal/mol K): 27.803
Atomization energy at 0 K (kcal/mol): -1637.6384752051
Atomization energy at 298.15 K (kcal/mol): -1648.2634575931
Atomization enthalpy at 298.15 K (kcal/mol): -1657.746373601
Atomization free energy at 298.15 K (kcal/mol): -1521.1596271161