Molecule SMILES: c1nc2c(o1)CN=CO2
Rotational constants A, B, C (GHz): 3.84019, 1.71974, 1.19653
Dipole moment mu (Debye): 1.509
Isotropic polarizability alpha (Bohr^3): 63.34
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 927.7339
Zero-point vibrational energy (Hartree): 0.092827
Internal energy at 0 K (Hartree): -452.775253
Internal energy at 298.15 K (Hartree): -452.769142
Enthalpy at 298.15 K (Hartree): -452.768198
Free energy at 298.15 K (Hartree): -452.806009
Heat capacity at 298.15 K (cal/mol K): 23.275
Atomization energy at 0 K (kcal/mol): -1407.7668682891
Atomization energy at 298.15 K (kcal/mol): -1415.486484007
Atomization enthalpy at 298.15 K (kcal/mol): -1422.597415995
Atomization free energy at 298.15 K (kcal/mol): -1317.052284722