Molecule SMILES: c1c(coc1N)C(=O)N
Rotational constants A, B, C (GHz): 4.49974, 1.01663, 0.83678
Dipole moment mu (Debye): 2.8841
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1294.693
Zero-point vibrational energy (Hartree): 0.113665
Internal energy at 0 K (Hartree): -454.005079
Internal energy at 298.15 K (Hartree): -453.996684
Enthalpy at 298.15 K (Hartree): -453.99574
Free energy at 298.15 K (Hartree): -454.038332
Heat capacity at 298.15 K (cal/mol K): 31.283
Atomization energy at 0 K (kcal/mol): -1551.6421318091
Atomization energy at 298.15 K (kcal/mol): -1559.705622459
Atomization enthalpy at 298.15 K (kcal/mol): -1568.002546457
Atomization free energy at 298.15 K (kcal/mol): -1449.1234764431