Molecule SMILES: Cn1c2c(cn1)CCO2
Rotational constants A, B, C (GHz): 3.17989, 1.63294, 1.10233
Dipole moment mu (Debye): 2.4484
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1072.8894
Zero-point vibrational energy (Hartree): 0.138731
Internal energy at 0 K (Hartree): -418.016966
Internal energy at 298.15 K (Hartree): -418.009012
Enthalpy at 298.15 K (Hartree): -418.008068
Free energy at 298.15 K (Hartree): -418.050724
Heat capacity at 298.15 K (cal/mol K): 28.403
Atomization energy at 0 K (kcal/mol): -1695.434564141
Atomization energy at 298.15 K (kcal/mol): -1705.552519257
Atomization enthalpy at 298.15 K (kcal/mol): -1715.035435265
Atomization free energy at 298.15 K (kcal/mol): -1580.11786272