Molecule SMILES: Cc1c(oc(n1)C)NC
Rotational constants A, B, C (GHz): 2.24824, 1.43566, 0.91152
Dipole moment mu (Debye): 2.1961
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.1865
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1316.7793
Zero-point vibrational energy (Hartree): 0.158511
Internal energy at 0 K (Hartree): -419.25107
Internal energy at 298.15 K (Hartree): -419.241224
Enthalpy at 298.15 K (Hartree): -419.24028
Free energy at 298.15 K (Hartree): -419.286278
Heat capacity at 298.15 K (cal/mol K): 34.603
Atomization energy at 0 K (kcal/mol): -1841.994311163
Atomization energy at 298.15 K (kcal/mol): -1852.702124739
Atomization enthalpy at 298.15 K (kcal/mol): -1863.371032757
Atomization free energy at 298.15 K (kcal/mol): -1714.21653602