Molecule SMILES: COC(=O)n1cncn1
Rotational constants A, B, C (GHz): 4.79901, 1.13809, 0.92531
Dipole moment mu (Debye): 2.4025
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.2831
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1188.594
Zero-point vibrational energy (Hartree): 0.102361
Internal energy at 0 K (Hartree): -470.054543
Internal energy at 298.15 K (Hartree): -470.046715
Enthalpy at 298.15 K (Hartree): -470.045771
Free energy at 298.15 K (Hartree): -470.087824
Heat capacity at 298.15 K (cal/mol K): 26.815
Atomization energy at 0 K (kcal/mol): -1434.0770656411
Atomization energy at 298.15 K (kcal/mol): -1441.607173641
Atomization enthalpy at 298.15 K (kcal/mol): -1449.311101634
Atomization free energy at 298.15 K (kcal/mol): -1337.953354494