Molecule SMILES: Cc1nc2c(o1)CNC2
Rotational constants A, B, C (GHz): 4.73317, 1.22336, 0.99215
Dipole moment mu (Debye): 1.6367
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1179.084
Zero-point vibrational energy (Hartree): 0.138362
Internal energy at 0 K (Hartree): -418.031589
Internal energy at 298.15 K (Hartree): -418.023668
Enthalpy at 298.15 K (Hartree): -418.022724
Free energy at 298.15 K (Hartree): -418.064736
Heat capacity at 298.15 K (cal/mol K): 28.768
Atomization energy at 0 K (kcal/mol): -1704.610628248
Atomization energy at 298.15 K (kcal/mol): -1714.749291161
Atomization enthalpy at 298.15 K (kcal/mol): -1724.232207169
Atomization free energy at 298.15 K (kcal/mol): -1588.910518828