Molecule SMILES: CN1C2CN3C2C3C1=O
Rotational constants A, B, C (GHz): 2.88768, 1.87315, 1.38567
Dipole moment mu (Debye): 3.9077
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 941.9836
Zero-point vibrational energy (Hartree): 0.13804
Internal energy at 0 K (Hartree): -417.991737
Internal energy at 298.15 K (Hartree): -417.984541
Enthalpy at 298.15 K (Hartree): -417.983597
Free energy at 298.15 K (Hartree): -418.023312
Heat capacity at 298.15 K (cal/mol K): 27.946
Atomization energy at 0 K (kcal/mol): -1679.60313958
Atomization energy at 298.15 K (kcal/mol): -1690.196746518
Atomization enthalpy at 298.15 K (kcal/mol): -1699.679662526
Atomization free energy at 298.15 K (kcal/mol): -1562.916586012