Molecule SMILES: C1C2NC2C2=C1C=CO2
Rotational constants A, B, C (GHz): 3.92769, 1.5811, 1.22853
Dipole moment mu (Debye): 1.6803
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 981.0303
Zero-point vibrational energy (Hartree): 0.12802
Internal energy at 0 K (Hartree): -400.745559
Internal energy at 298.15 K (Hartree): -400.739279
Enthalpy at 298.15 K (Hartree): -400.738335
Free energy at 298.15 K (Hartree): -400.776083
Heat capacity at 298.15 K (cal/mol K): 25.851
Atomization energy at 0 K (kcal/mol): -1674.0710202361
Atomization energy at 298.15 K (kcal/mol): -1684.3515001831
Atomization enthalpy at 298.15 K (kcal/mol): -1693.241420186
Atomization free energy at 298.15 K (kcal/mol): -1563.7185425141