Molecule SMILES: OCC1=COC(=N)C=N1
Rotational constants A, B, C (GHz): 4.76162, 1.03387, 0.85823
Dipole moment mu (Debye): 2.0524
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0701
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 1270.1541
Zero-point vibrational energy (Hartree): 0.113333
Internal energy at 0 K (Hartree): -453.954669
Internal energy at 298.15 K (Hartree): -453.946779
Enthalpy at 298.15 K (Hartree): -453.945835
Free energy at 298.15 K (Hartree): -453.987531
Heat capacity at 298.15 K (cal/mol K): 29.162
Atomization energy at 0 K (kcal/mol): -1520.0094031191
Atomization energy at 298.15 K (kcal/mol): -1528.389785814
Atomization enthalpy at 298.15 K (kcal/mol): -1536.686709812
Atomization free energy at 298.15 K (kcal/mol): -1417.245391734