Molecule SMILES: OCC1=CC(=N)OC=N1
Rotational constants A, B, C (GHz): 3.8853, 1.12953, 0.90155
Dipole moment mu (Debye): 2.1432
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0614
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1223.7494
Zero-point vibrational energy (Hartree): 0.113798
Internal energy at 0 K (Hartree): -453.97305
Internal energy at 298.15 K (Hartree): -453.965262
Enthalpy at 298.15 K (Hartree): -453.964318
Free energy at 298.15 K (Hartree): -454.005902
Heat capacity at 298.15 K (cal/mol K): 28.766
Atomization energy at 0 K (kcal/mol): -1531.543646048
Atomization energy at 298.15 K (kcal/mol): -1539.9880346611
Atomization enthalpy at 298.15 K (kcal/mol): -1548.2849586591
Atomization free energy at 298.15 K (kcal/mol): -1428.7733595731