Molecule SMILES: Cc1c(nn(c1O)C)N
Rotational constants A, B, C (GHz): 2.38717, 1.60153, 0.97186
Dipole moment mu (Debye): 2.3386
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1200.1427
Zero-point vibrational energy (Hartree): 0.147285
Internal energy at 0 K (Hartree): -435.291504
Internal energy at 298.15 K (Hartree): -435.281471
Enthalpy at 298.15 K (Hartree): -435.280526
Free energy at 298.15 K (Hartree): -435.326722
Heat capacity at 298.15 K (cal/mol K): 35.316
Atomization energy at 0 K (kcal/mol): -1718.762838725
Atomization energy at 298.15 K (kcal/mol): -1728.464127865
Atomization enthalpy at 298.15 K (kcal/mol): -1738.539412369
Atomization free energy at 298.15 K (kcal/mol): -1597.368712639