Molecule SMILES: O=C1NC=C2CC3C2N13
Rotational constants A, B, C (GHz): 3.27929, 1.87208, 1.46852
Dipole moment mu (Debye): 3.1149
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 874.3426
Zero-point vibrational energy (Hartree): 0.114868
Internal energy at 0 K (Hartree): -416.743607
Internal energy at 298.15 K (Hartree): -416.737277
Enthalpy at 298.15 K (Hartree): -416.736333
Free energy at 298.15 K (Hartree): -416.774182
Heat capacity at 298.15 K (cal/mol K): 25.822
Atomization energy at 0 K (kcal/mol): -1524.241951324
Atomization energy at 298.15 K (kcal/mol): -1533.6018755681
Atomization enthalpy at 298.15 K (kcal/mol): -1541.898799566
Atomization free energy at 298.15 K (kcal/mol): -1420.298850528