Molecule SMILES: O=C1C2CC3C2N3C1=O
Rotational constants A, B, C (GHz): 2.79213, 1.98903, 1.4422
Dipole moment mu (Debye): 5.2364
Isotropic polarizability alpha (Bohr^3): 65.25
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0822
HOMO-LUMO gap (Hartree): 0.158
Electronic spatial extent r2 (Bohr^2): 876.1612
Zero-point vibrational energy (Hartree): 0.102012
Internal energy at 0 K (Hartree): -436.670961
Internal energy at 298.15 K (Hartree): -436.664472
Enthalpy at 298.15 K (Hartree): -436.663528
Free energy at 298.15 K (Hartree): -436.701958
Heat capacity at 298.15 K (cal/mol K): 25.352
Atomization energy at 0 K (kcal/mol): -1490.9268710051
Atomization energy at 298.15 K (kcal/mol): -1499.2984685741
Atomization enthalpy at 298.15 K (kcal/mol): -1507.002396567
Atomization free energy at 298.15 K (kcal/mol): -1393.9861431401