Molecule SMILES: Cc1c2n(nc1O)CC2
Rotational constants A, B, C (GHz): 3.05099, 1.51145, 1.03786
Dipole moment mu (Debye): 2.3159
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1127.8663
Zero-point vibrational energy (Hartree): 0.137313
Internal energy at 0 K (Hartree): -418.000346
Internal energy at 298.15 K (Hartree): -417.992162
Enthalpy at 298.15 K (Hartree): -417.991218
Free energy at 298.15 K (Hartree): -418.033404
Heat capacity at 298.15 K (cal/mol K): 30.191
Atomization energy at 0 K (kcal/mol): -1685.005364561
Atomization energy at 298.15 K (kcal/mol): -1694.9789926071
Atomization enthalpy at 298.15 K (kcal/mol): -1704.461908615
Atomization free energy at 298.15 K (kcal/mol): -1569.2494068401