Molecule SMILES: c1nc(n(n1)C2CC2)O
Rotational constants A, B, C (GHz): 3.22215, 1.40082, 1.05886
Dipole moment mu (Debye): 2.1348
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1109.5133
Zero-point vibrational energy (Hartree): 0.126564
Internal energy at 0 K (Hartree): -434.078741
Internal energy at 298.15 K (Hartree): -434.071147
Enthalpy at 298.15 K (Hartree): -434.070203
Free energy at 298.15 K (Hartree): -434.111583
Heat capacity at 298.15 K (cal/mol K): 28.472
Atomization energy at 0 K (kcal/mol): -1585.594761272
Atomization energy at 298.15 K (kcal/mol): -1595.049439375
Atomization enthalpy at 298.15 K (kcal/mol): -1603.939359378
Atomization free energy at 298.15 K (kcal/mol): -1476.080635574