Molecule SMILES: c1c(=O)nc(on1)C=O
Rotational constants A, B, C (GHz): 3.22377, 1.36864, 0.96075
Dipole moment mu (Debye): 3.462
Isotropic polarizability alpha (Bohr^3): 61.12
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.1195
HOMO-LUMO gap (Hartree): 0.1558
Electronic spatial extent r2 (Bohr^2): 1085.937
Zero-point vibrational energy (Hartree): 0.0645
Internal energy at 0 K (Hartree): -488.667674
Internal energy at 298.15 K (Hartree): -488.660408
Enthalpy at 298.15 K (Hartree): -488.659464
Free energy at 298.15 K (Hartree): -488.7004
Heat capacity at 298.15 K (cal/mol K): 25.107
Atomization energy at 0 K (kcal/mol): -1203.926844729
Atomization energy at 298.15 K (kcal/mol): -1209.143954555
Atomization enthalpy at 298.15 K (kcal/mol): -1215.068894533
Atomization free energy at 298.15 K (kcal/mol): -1127.563391992