Molecule SMILES: OCC12NC=NC1C2O
Rotational constants A, B, C (GHz): 2.66013, 1.44403, 1.25128
Dipole moment mu (Debye): 2.6498
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1049.7849
Zero-point vibrational energy (Hartree): 0.136723
Internal energy at 0 K (Hartree): -455.119896
Internal energy at 298.15 K (Hartree): -455.111655
Enthalpy at 298.15 K (Hartree): -455.110711
Free energy at 298.15 K (Hartree): -455.152718
Heat capacity at 298.15 K (cal/mol K): 31.445
Atomization energy at 0 K (kcal/mol): -1623.348212748
Atomization energy at 298.15 K (kcal/mol): -1633.285445272
Atomization enthalpy at 298.15 K (kcal/mol): -1642.76836128
Atomization free energy at 298.15 K (kcal/mol): -1507.188139231