Molecule SMILES: Cc1nc(on1)N(C)C
Rotational constants A, B, C (GHz): 4.01711, 1.10893, 0.88414
Dipole moment mu (Debye): 3.0182
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1325.0258
Zero-point vibrational energy (Hartree): 0.147023
Internal energy at 0 K (Hartree): -435.281931
Internal energy at 298.15 K (Hartree): -435.272409
Enthalpy at 298.15 K (Hartree): -435.271465
Free energy at 298.15 K (Hartree): -435.316741
Heat capacity at 298.15 K (cal/mol K): 32.936
Atomization energy at 0 K (kcal/mol): -1712.755695068
Atomization energy at 298.15 K (kcal/mol): -1722.777641307
Atomization enthalpy at 298.15 K (kcal/mol): -1732.85355332
Atomization free energy at 298.15 K (kcal/mol): -1591.10554531