Molecule SMILES: Cc1nc2c(o1)NCC2
Rotational constants A, B, C (GHz): 4.69601, 1.2467, 1.00706
Dipole moment mu (Debye): 2.0416
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.1836
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1169.3826
Zero-point vibrational energy (Hartree): 0.138541
Internal energy at 0 K (Hartree): -418.035215
Internal energy at 298.15 K (Hartree): -418.027503
Enthalpy at 298.15 K (Hartree): -418.026559
Free energy at 298.15 K (Hartree): -418.067594
Heat capacity at 298.15 K (cal/mol K): 28.794
Atomization energy at 0 K (kcal/mol): -1706.885975882
Atomization energy at 298.15 K (kcal/mol): -1717.1557881761
Atomization enthalpy at 298.15 K (kcal/mol): -1726.638704184
Atomization free energy at 298.15 K (kcal/mol): -1590.70393955