Molecule SMILES: OC1C2C3CN2C1C3O
Rotational constants A, B, C (GHz): 2.74415, 1.78976, 1.39657
Dipole moment mu (Debye): 2.2394
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 955.4979
Zero-point vibrational energy (Hartree): 0.14959
Internal energy at 0 K (Hartree): -439.016485
Internal energy at 298.15 K (Hartree): -439.00921
Enthalpy at 298.15 K (Hartree): -439.008266
Free energy at 298.15 K (Hartree): -439.047756
Heat capacity at 298.15 K (cal/mol K): 29.622
Atomization energy at 0 K (kcal/mol): -1707.061050893
Atomization energy at 298.15 K (kcal/mol): -1718.4936373641
Atomization enthalpy at 298.15 K (kcal/mol): -1728.569549377
Atomization free energy at 298.15 K (kcal/mol): -1583.55033695