Molecule SMILES: CCc1cnc(o1)NC
Rotational constants A, B, C (GHz): 4.52294, 0.91411, 0.79944
Dipole moment mu (Debye): 1.8937
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1486.2953
Zero-point vibrational energy (Hartree): 0.159749
Internal energy at 0 K (Hartree): -419.250734
Internal energy at 298.15 K (Hartree): -419.241312
Enthalpy at 298.15 K (Hartree): -419.240368
Free energy at 298.15 K (Hartree): -419.285532
Heat capacity at 298.15 K (cal/mol K): 33.533
Atomization energy at 0 K (kcal/mol): -1841.7834681391
Atomization energy at 298.15 K (kcal/mol): -1852.757345531
Atomization enthalpy at 298.15 K (kcal/mol): -1863.426253549
Atomization free energy at 298.15 K (kcal/mol): -1713.748414306