Molecule SMILES: C1C2NC3=C(C=CO3)C12
Rotational constants A, B, C (GHz): 4.05212, 1.5869, 1.24518
Dipole moment mu (Debye): 1.3548
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.1759
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 972.1054
Zero-point vibrational energy (Hartree): 0.127694
Internal energy at 0 K (Hartree): -400.744596
Internal energy at 298.15 K (Hartree): -400.738217
Enthalpy at 298.15 K (Hartree): -400.737273
Free energy at 298.15 K (Hartree): -400.775107
Heat capacity at 298.15 K (cal/mol K): 26.543
Atomization energy at 0 K (kcal/mol): -1673.466729069
Atomization energy at 298.15 K (kcal/mol): -1683.6850856251
Atomization enthalpy at 298.15 K (kcal/mol): -1692.575005628
Atomization free energy at 298.15 K (kcal/mol): -1563.10609373