Molecule SMILES: C1CN2CCN=C2O1
Rotational constants A, B, C (GHz): 4.52719, 2.10517, 1.51049
Dipole moment mu (Debye): 4.1399
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 820.2103
Zero-point vibrational energy (Hartree): 0.134801
Internal energy at 0 K (Hartree): -379.939598
Internal energy at 298.15 K (Hartree): -379.933393
Enthalpy at 298.15 K (Hartree): -379.932449
Free energy at 298.15 K (Hartree): -379.969902
Heat capacity at 298.15 K (cal/mol K): 23.771
Atomization energy at 0 K (kcal/mol): -1550.733498777
Atomization energy at 298.15 K (kcal/mol): -1561.0597868811
Atomization enthalpy at 298.15 K (kcal/mol): -1569.950334393
Atomization free energy at 298.15 K (kcal/mol): -1442.376499675