Molecule SMILES: C1Cc2c(oc(n2)N)C1
Rotational constants A, B, C (GHz): 4.59128, 1.24069, 0.99751
Dipole moment mu (Debye): 1.6508
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1165.0967
Zero-point vibrational energy (Hartree): 0.139454
Internal energy at 0 K (Hartree): -418.051588
Internal energy at 298.15 K (Hartree): -418.044071
Enthalpy at 298.15 K (Hartree): -418.043127
Free energy at 298.15 K (Hartree): -418.083585
Heat capacity at 298.15 K (cal/mol K): 28.947
Atomization energy at 0 K (kcal/mol): -1717.160180739
Atomization energy at 298.15 K (kcal/mol): -1727.552357288
Atomization enthalpy at 298.15 K (kcal/mol): -1737.035273296
Atomization free energy at 298.15 K (kcal/mol): -1600.738435969