Molecule SMILES: OC1COC2=C1N=CN2
Rotational constants A, B, C (GHz): 3.09609, 1.64769, 1.16575
Dipole moment mu (Debye): 3.6899
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 999.2556
Zero-point vibrational energy (Hartree): 0.115157
Internal energy at 0 K (Hartree): -453.95764
Internal energy at 298.15 K (Hartree): -453.950381
Enthalpy at 298.15 K (Hartree): -453.949437
Free energy at 298.15 K (Hartree): -453.989434
Heat capacity at 298.15 K (cal/mol K): 27.743
Atomization energy at 0 K (kcal/mol): -1521.8737323581
Atomization energy at 298.15 K (kcal/mol): -1530.650073232
Atomization enthalpy at 298.15 K (kcal/mol): -1538.94699723
Atomization free energy at 298.15 K (kcal/mol): -1418.439541361