Molecule SMILES: OC12C3NC1C(=O)C23O
Rotational constants A, B, C (GHz): 2.1473, 1.87564, 1.55077
Dipole moment mu (Debye): 2.5354
Isotropic polarizability alpha (Bohr^3): 62.1
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 911.1195
Zero-point vibrational energy (Hartree): 0.100047
Internal energy at 0 K (Hartree): -473.7473
Internal energy at 298.15 K (Hartree): -473.73969
Enthalpy at 298.15 K (Hartree): -473.738746
Free energy at 298.15 K (Hartree): -473.779202
Heat capacity at 298.15 K (cal/mol K): 29.112
Atomization energy at 0 K (kcal/mol): -1402.154427793
Atomization energy at 298.15 K (kcal/mol): -1409.821960264
Atomization enthalpy at 298.15 K (kcal/mol): -1417.525888257
Atomization free energy at 298.15 K (kcal/mol): -1305.525571901