Molecule SMILES: OC1C=CC2=C1N=CO2
Rotational constants A, B, C (GHz): 3.33655, 1.6311, 1.14369
Dipole moment mu (Debye): 2.4501
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 988.8028
Zero-point vibrational energy (Hartree): 0.102928
Internal energy at 0 K (Hartree): -436.697399
Internal energy at 298.15 K (Hartree): -436.690628
Enthalpy at 298.15 K (Hartree): -436.689684
Free energy at 298.15 K (Hartree): -436.728625
Heat capacity at 298.15 K (cal/mol K): 26.136
Atomization energy at 0 K (kcal/mol): -1507.5169539471
Atomization energy at 298.15 K (kcal/mol): -1515.7115939781
Atomization enthalpy at 298.15 K (kcal/mol): -1523.415521971
Atomization free energy at 298.15 K (kcal/mol): -1410.7199256431