Molecule SMILES: c1c2c(ncn1)OCO2
Rotational constants A, B, C (GHz): 4.01106, 1.68491, 1.19572
Dipole moment mu (Debye): 2.9045
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 932.8003
Zero-point vibrational energy (Hartree): 0.092911
Internal energy at 0 K (Hartree): -452.794425
Internal energy at 298.15 K (Hartree): -452.788239
Enthalpy at 298.15 K (Hartree): -452.787295
Free energy at 298.15 K (Hartree): -452.825466
Heat capacity at 298.15 K (cal/mol K): 23.112
Atomization energy at 0 K (kcal/mol): -1419.797470837
Atomization energy at 298.15 K (kcal/mol): -1427.47002338
Atomization enthalpy at 298.15 K (kcal/mol): -1434.580955368
Atomization free energy at 298.15 K (kcal/mol): -1329.2617273351