Molecule SMILES: COc1ncnn1C=O
Rotational constants A, B, C (GHz): 2.85588, 1.43545, 0.96111
Dipole moment mu (Debye): 4.6358
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1143.1487
Zero-point vibrational energy (Hartree): 0.101774
Internal energy at 0 K (Hartree): -470.035081
Internal energy at 298.15 K (Hartree): -470.027116
Enthalpy at 298.15 K (Hartree): -470.026172
Free energy at 298.15 K (Hartree): -470.068228
Heat capacity at 298.15 K (cal/mol K): 27.474
Atomization energy at 0 K (kcal/mol): -1421.864485483
Atomization energy at 298.15 K (kcal/mol): -1429.30862475
Atomization enthalpy at 298.15 K (kcal/mol): -1437.012552743
Atomization free energy at 298.15 K (kcal/mol): -1325.65668813