Molecule SMILES: Cc1nc(no1)C(C)C
Rotational constants A, B, C (GHz): 3.92985, 1.03778, 0.87514
Dipole moment mu (Debye): 1.572
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1377.1626
Zero-point vibrational energy (Hartree): 0.15821
Internal energy at 0 K (Hartree): -419.237191
Internal energy at 298.15 K (Hartree): -419.22775
Enthalpy at 298.15 K (Hartree): -419.226806
Free energy at 298.15 K (Hartree): -419.27221
Heat capacity at 298.15 K (cal/mol K): 33.607
Atomization energy at 0 K (kcal/mol): -1833.285113752
Atomization energy at 298.15 K (kcal/mol): -1844.2470684731
Atomization enthalpy at 298.15 K (kcal/mol): -1854.9159764911
Atomization free energy at 298.15 K (kcal/mol): -1705.388739408