Molecule SMILES: OC1C2NC(=O)C=CC12
Rotational constants A, B, C (GHz): 2.88923, 1.52563, 1.34352
Dipole moment mu (Debye): 3.7608
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 984.8515
Zero-point vibrational energy (Hartree): 0.126042
Internal energy at 0 K (Hartree): -437.90817
Internal energy at 298.15 K (Hartree): -437.900655
Enthalpy at 298.15 K (Hartree): -437.899711
Free energy at 298.15 K (Hartree): -437.940137
Heat capacity at 298.15 K (cal/mol K): 29.325
Atomization energy at 0 K (kcal/mol): -1639.435033472
Atomization energy at 298.15 K (kcal/mol): -1648.939912295
Atomization enthalpy at 298.15 K (kcal/mol): -1657.829832298
Atomization free energy at 298.15 K (kcal/mol): -1529.732027565