Molecule SMILES: OCC12NC3=NCC1C23
Rotational constants A, B, C (GHz): 3.66032, 1.41342, 1.17937
Dipole moment mu (Debye): 3.6373
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1699
Electronic spatial extent r2 (Bohr^2): 1040.2175
Zero-point vibrational energy (Hartree): 0.13576
Internal energy at 0 K (Hartree): -417.85559
Internal energy at 298.15 K (Hartree): -417.848012
Enthalpy at 298.15 K (Hartree): -417.847068
Free energy at 298.15 K (Hartree): -417.88754
Heat capacity at 298.15 K (cal/mol K): 29.765
Atomization energy at 0 K (kcal/mol): -1594.169671757
Atomization energy at 298.15 K (kcal/mol): -1604.523570257
Atomization enthalpy at 298.15 K (kcal/mol): -1614.006486265
Atomization free energy at 298.15 K (kcal/mol): -1477.718434064