Molecule SMILES: c1coc(n1)NC(=O)N
Rotational constants A, B, C (GHz): 5.12524, 1.01154, 0.86222
Dipole moment mu (Debye): 4.4529
Isotropic polarizability alpha (Bohr^3): 66.39
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1259.921
Zero-point vibrational energy (Hartree): 0.102538
Internal energy at 0 K (Hartree): -470.067552
Internal energy at 298.15 K (Hartree): -470.059653
Enthalpy at 298.15 K (Hartree): -470.058708
Free energy at 298.15 K (Hartree): -470.10115
Heat capacity at 298.15 K (cal/mol K): 28.713
Atomization energy at 0 K (kcal/mol): -1442.240330222
Atomization energy at 298.15 K (kcal/mol): -1449.725885083
Atomization enthalpy at 298.15 K (kcal/mol): -1457.429185567
Atomization free energy at 298.15 K (kcal/mol): -1346.315539428