Molecule SMILES: Cc1c(c(=O)ocn1)N
Rotational constants A, B, C (GHz): 2.43461, 1.86644, 1.06446
Dipole moment mu (Debye): 2.8314
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.167
Electronic spatial extent r2 (Bohr^2): 1059.8718
Zero-point vibrational energy (Hartree): 0.113189
Internal energy at 0 K (Hartree): -454.014673
Internal energy at 298.15 K (Hartree): -454.006594
Enthalpy at 298.15 K (Hartree): -454.00565
Free energy at 298.15 K (Hartree): -454.047325
Heat capacity at 298.15 K (cal/mol K): 30.101
Atomization energy at 0 K (kcal/mol): -1557.6624531551
Atomization energy at 298.15 K (kcal/mol): -1565.924236649
Atomization enthalpy at 298.15 K (kcal/mol): -1574.221160647
Atomization free energy at 298.15 K (kcal/mol): -1454.76666488