Molecule SMILES: Cc1coc(n1)C(=O)N
Rotational constants A, B, C (GHz): 4.30171, 1.09286, 0.87619
Dipole moment mu (Debye): 4.857
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1267.8181
Zero-point vibrational energy (Hartree): 0.112434
Internal energy at 0 K (Hartree): -454.016034
Internal energy at 298.15 K (Hartree): -454.007337
Enthalpy at 298.15 K (Hartree): -454.006393
Free energy at 298.15 K (Hartree): -454.050017
Heat capacity at 298.15 K (cal/mol K): 30.67
Atomization energy at 0 K (kcal/mol): -1558.5164929041
Atomization energy at 298.15 K (kcal/mol): -1566.3904758361
Atomization enthalpy at 298.15 K (kcal/mol): -1574.6873998341
Atomization free energy at 298.15 K (kcal/mol): -1456.4559191081