Molecule SMILES: O=C1NC2=CCC3C2N13
Rotational constants A, B, C (GHz): 3.27744, 1.79661, 1.58298
Dipole moment mu (Debye): 3.9498
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 861.5685
Zero-point vibrational energy (Hartree): 0.115055
Internal energy at 0 K (Hartree): -416.758196
Internal energy at 298.15 K (Hartree): -416.751943
Enthalpy at 298.15 K (Hartree): -416.750999
Free energy at 298.15 K (Hartree): -416.788693
Heat capacity at 298.15 K (cal/mol K): 25.543
Atomization energy at 0 K (kcal/mol): -1533.396680125
Atomization energy at 298.15 K (kcal/mol): -1542.804922562
Atomization enthalpy at 298.15 K (kcal/mol): -1551.10184656
Atomization free energy at 298.15 K (kcal/mol): -1429.404633627