Molecule SMILES: CCc1nc(no1)NC
Rotational constants A, B, C (GHz): 5.50593, 0.86614, 0.80085
Dipole moment mu (Debye): 1.7625
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1483.9217
Zero-point vibrational energy (Hartree): 0.14789
Internal energy at 0 K (Hartree): -435.282891
Internal energy at 298.15 K (Hartree): -435.273581
Enthalpy at 298.15 K (Hartree): -435.272637
Free energy at 298.15 K (Hartree): -435.318174
Heat capacity at 298.15 K (cal/mol K): 32.607
Atomization energy at 0 K (kcal/mol): -1713.358103708
Atomization energy at 298.15 K (kcal/mol): -1723.513081855
Atomization enthalpy at 298.15 K (kcal/mol): -1733.588993868
Atomization free energy at 298.15 K (kcal/mol): -1592.004765707