Molecule SMILES: CCc1nc(no1)C
Rotational constants A, B, C (GHz): 5.9115, 1.28099, 1.14343
Dipole moment mu (Debye): 1.6247
Isotropic polarizability alpha (Bohr^3): 66.99
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1078.1557
Zero-point vibrational energy (Hartree): 0.130414
Internal energy at 0 K (Hartree): -379.948007
Internal energy at 298.15 K (Hartree): -379.939994
Enthalpy at 298.15 K (Hartree): -379.93905
Free energy at 298.15 K (Hartree): -379.981389
Heat capacity at 298.15 K (cal/mol K): 28.008
Atomization energy at 0 K (kcal/mol): -1556.0102219581
Atomization energy at 298.15 K (kcal/mol): -1565.2019737901
Atomization enthalpy at 298.15 K (kcal/mol): -1574.092521302
Atomization free energy at 298.15 K (kcal/mol): -1449.584695558