Molecule SMILES: O=CC1C2C3N=CN1C23
Rotational constants A, B, C (GHz): 3.31575, 1.79366, 1.52346
Dipole moment mu (Debye): 3.8626
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 868.4147
Zero-point vibrational energy (Hartree): 0.11346
Internal energy at 0 K (Hartree): -416.748786
Internal energy at 298.15 K (Hartree): -416.742185
Enthalpy at 298.15 K (Hartree): -416.741241
Free energy at 298.15 K (Hartree): -416.779871
Heat capacity at 298.15 K (cal/mol K): 25.718
Atomization energy at 0 K (kcal/mol): -1527.491820435
Atomization energy at 298.15 K (kcal/mol): -1536.6816897401
Atomization enthalpy at 298.15 K (kcal/mol): -1544.978613738
Atomization free energy at 298.15 K (kcal/mol): -1423.868749229