Molecule SMILES: Cn1cnc2c1CCO2
Rotational constants A, B, C (GHz): 3.2516, 1.58578, 1.08986
Dipole moment mu (Debye): 4.9997
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.1852
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1079.9968
Zero-point vibrational energy (Hartree): 0.138794
Internal energy at 0 K (Hartree): -418.030084
Internal energy at 298.15 K (Hartree): -418.022338
Enthalpy at 298.15 K (Hartree): -418.021394
Free energy at 298.15 K (Hartree): -418.062709
Heat capacity at 298.15 K (cal/mol K): 28.367
Atomization energy at 0 K (kcal/mol): -1703.666227203
Atomization energy at 298.15 K (kcal/mol): -1713.914704191
Atomization enthalpy at 298.15 K (kcal/mol): -1723.397620199
Atomization free energy at 298.15 K (kcal/mol): -1587.638558085