Molecule SMILES: CCc1c(nc[nH]1)NC
Rotational constants A, B, C (GHz): 2.31239, 1.32941, 0.90422
Dipole moment mu (Debye): 2.9713
Isotropic polarizability alpha (Bohr^3): 84.11
HOMO energy (Hartree): -0.1709
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1343.41
Zero-point vibrational energy (Hartree): 0.17215
Internal energy at 0 K (Hartree): -399.367592
Internal energy at 298.15 K (Hartree): -399.357937
Enthalpy at 298.15 K (Hartree): -399.356993
Free energy at 298.15 K (Hartree): -399.402967
Heat capacity at 298.15 K (cal/mol K): 34.792
Atomization energy at 0 K (kcal/mol): -1902.841976366
Atomization energy at 298.15 K (kcal/mol): -1914.558196905
Atomization enthalpy at 298.15 K (kcal/mol): -1925.820100928
Atomization free energy at 298.15 K (kcal/mol): -1768.431431093