Molecule SMILES: c1cnc2c(n1)OCO2
Rotational constants A, B, C (GHz): 3.92499, 1.74115, 1.21563
Dipole moment mu (Debye): 1.0939
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 923.9941
Zero-point vibrational energy (Hartree): 0.092796
Internal energy at 0 K (Hartree): -452.794478
Internal energy at 298.15 K (Hartree): -452.788347
Enthalpy at 298.15 K (Hartree): -452.787403
Free energy at 298.15 K (Hartree): -452.825352
Heat capacity at 298.15 K (cal/mol K): 23.162
Atomization energy at 0 K (kcal/mol): -1419.8307288141
Atomization energy at 298.15 K (kcal/mol): -1427.537794352
Atomization enthalpy at 298.15 K (kcal/mol): -1434.64872634
Atomization free energy at 298.15 K (kcal/mol): -1329.190191309