Molecule SMILES: Cc1c(c(on1)C)NC
Rotational constants A, B, C (GHz): 1.85034, 1.82814, 0.98853
Dipole moment mu (Debye): 3.2465
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1231.0952
Zero-point vibrational energy (Hartree): 0.15805
Internal energy at 0 K (Hartree): -419.207614
Internal energy at 298.15 K (Hartree): -419.197755
Enthalpy at 298.15 K (Hartree): -419.196811
Free energy at 298.15 K (Hartree): -419.24303
Heat capacity at 298.15 K (cal/mol K): 34.617
Atomization energy at 0 K (kcal/mol): -1814.725280059
Atomization energy at 298.15 K (kcal/mol): -1825.424936018
Atomization enthalpy at 298.15 K (kcal/mol): -1836.093844036
Atomization free energy at 298.15 K (kcal/mol): -1687.078026788