Molecule SMILES: Cn1c2c(nn1)CCO2
Rotational constants A, B, C (GHz): 3.24014, 1.63821, 1.11087
Dipole moment mu (Debye): 4.0639
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1052.3245
Zero-point vibrational energy (Hartree): 0.126366
Internal energy at 0 K (Hartree): -434.050198
Internal energy at 298.15 K (Hartree): -434.042353
Enthalpy at 298.15 K (Hartree): -434.041409
Free energy at 298.15 K (Hartree): -434.084325
Heat capacity at 298.15 K (cal/mol K): 27.663
Atomization energy at 0 K (kcal/mol): -1567.683771885
Atomization energy at 298.15 K (kcal/mol): -1576.980945229
Atomization enthalpy at 298.15 K (kcal/mol): -1585.870865232
Atomization free energy at 298.15 K (kcal/mol): -1458.975995252