Molecule SMILES: COC(=O)n1ncnn1
Rotational constants A, B, C (GHz): 4.79332, 1.16463, 0.94257
Dipole moment mu (Debye): 1.9117
Isotropic polarizability alpha (Bohr^3): 62.19
HOMO energy (Hartree): -0.2986
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1158.5496
Zero-point vibrational energy (Hartree): 0.089633
Internal energy at 0 K (Hartree): -486.06551
Internal energy at 298.15 K (Hartree): -486.05773
Enthalpy at 298.15 K (Hartree): -486.056786
Free energy at 298.15 K (Hartree): -486.098986
Heat capacity at 298.15 K (cal/mol K): 26.12
Atomization energy at 0 K (kcal/mol): -1292.3547855
Atomization energy at 298.15 K (kcal/mol): -1299.025833679
Atomization enthalpy at 298.15 K (kcal/mol): -1306.1367656671
Atomization free energy at 298.15 K (kcal/mol): -1202.730812575