Molecule SMILES: N#CC1COCOC=N1
Rotational constants A, B, C (GHz): 3.53699, 1.22747, 0.95385
Dipole moment mu (Debye): 4.319
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1153.5194
Zero-point vibrational energy (Hartree): 0.114284
Internal energy at 0 K (Hartree): -453.947175
Internal energy at 298.15 K (Hartree): -453.939529
Enthalpy at 298.15 K (Hartree): -453.938585
Free energy at 298.15 K (Hartree): -453.979913
Heat capacity at 298.15 K (cal/mol K): 27.825
Atomization energy at 0 K (kcal/mol): -1515.3068506731
Atomization energy at 298.15 K (kcal/mol): -1523.840345564
Atomization enthalpy at 298.15 K (kcal/mol): -1532.137269562
Atomization free energy at 298.15 K (kcal/mol): -1412.465028172