Molecule SMILES: OC1C2NC2C11CN1
Rotational constants A, B, C (GHz): 3.21382, 2.16601, 1.65508
Dipole moment mu (Debye): 1.65
Isotropic polarizability alpha (Bohr^3): 64.4
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 811.8325
Zero-point vibrational energy (Hartree): 0.1318
Internal energy at 0 K (Hartree): -379.835672
Internal energy at 298.15 K (Hartree): -379.828813
Enthalpy at 298.15 K (Hartree): -379.827869
Free energy at 298.15 K (Hartree): -379.866538
Heat capacity at 298.15 K (cal/mol K): 26.985
Atomization energy at 0 K (kcal/mol): -1485.518998443
Atomization energy at 298.15 K (kcal/mol): -1495.4348956611
Atomization enthalpy at 298.15 K (kcal/mol): -1504.325443173
Atomization free energy at 298.15 K (kcal/mol): -1377.514659399