Molecule SMILES: N=C1OC2C3OC12C=C3
Rotational constants A, B, C (GHz): 3.85828, 1.53595, 1.50851
Dipole moment mu (Debye): 2.5628
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 889.4694
Zero-point vibrational energy (Hartree): 0.1001
Internal energy at 0 K (Hartree): -436.521628
Internal energy at 298.15 K (Hartree): -436.515145
Enthalpy at 298.15 K (Hartree): -436.5142
Free energy at 298.15 K (Hartree): -436.552265
Heat capacity at 298.15 K (cal/mol K): 26.427
Atomization energy at 0 K (kcal/mol): -1397.2190695081
Atomization energy at 298.15 K (kcal/mol): -1405.594432131
Atomization enthalpy at 298.15 K (kcal/mol): -1413.297732615
Atomization free energy at 298.15 K (kcal/mol): -1300.052438403