Molecule SMILES: c1c(oc(=O)c(=O)[nH]1)N
Rotational constants A, B, C (GHz): 3.13206, 1.47765, 1.00559
Dipole moment mu (Debye): 7.0343
Isotropic polarizability alpha (Bohr^3): 66.19
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1548
Electronic spatial extent r2 (Bohr^2): 1074.0773
Zero-point vibrational energy (Hartree): 0.08976
Internal energy at 0 K (Hartree): -489.940922
Internal energy at 298.15 K (Hartree): -489.933106
Enthalpy at 298.15 K (Hartree): -489.932162
Free energy at 298.15 K (Hartree): -489.973427
Heat capacity at 298.15 K (cal/mol K): 29.0
Atomization energy at 0 K (kcal/mol): -1375.049804047
Atomization energy at 298.15 K (kcal/mol): -1381.698889411
Atomization enthalpy at 298.15 K (kcal/mol): -1388.809821399
Atomization free energy at 298.15 K (kcal/mol): -1285.176710049