Molecule SMILES: CCc1nc(c(o1)C)N
Rotational constants A, B, C (GHz): 3.04758, 1.13125, 0.8793
Dipole moment mu (Debye): 1.4092
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.1885
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1370.4928
Zero-point vibrational energy (Hartree): 0.15903
Internal energy at 0 K (Hartree): -419.260234
Internal energy at 298.15 K (Hartree): -419.250456
Enthalpy at 298.15 K (Hartree): -419.249511
Free energy at 298.15 K (Hartree): -419.295597
Heat capacity at 298.15 K (cal/mol K): 34.759
Atomization energy at 0 K (kcal/mol): -1847.744803639
Atomization energy at 298.15 K (kcal/mol): -1858.495287827
Atomization enthalpy at 298.15 K (kcal/mol): -1869.163568336
Atomization free energy at 298.15 K (kcal/mol): -1720.064292391