Molecule SMILES: c1nc2n(n1)C=CCO2
Rotational constants A, B, C (GHz): 3.88348, 1.75697, 1.23131
Dipole moment mu (Debye): 3.7782
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 930.2579
Zero-point vibrational energy (Hartree): 0.104929
Internal energy at 0 K (Hartree): -432.89127
Internal energy at 298.15 K (Hartree): -432.884959
Enthalpy at 298.15 K (Hartree): -432.884015
Free energy at 298.15 K (Hartree): -432.922166
Heat capacity at 298.15 K (cal/mol K): 24.174
Atomization energy at 0 K (kcal/mol): -1468.297641447
Atomization energy at 298.15 K (kcal/mol): -1476.780308109
Atomization enthalpy at 298.15 K (kcal/mol): -1484.484236102
Atomization free energy at 298.15 K (kcal/mol): -1370.933345007